Relenopride

Synopsis, Chemistry

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Also known as: 1221416-43-8, Sis5bfo4wl, Ykp10811, Ykp-10811, (s)-(3-(4-(((4-amino-5-chloro-2-methoxybenzoyl)amino)methyl)piperidin-1- yl)-1-(4-fluorophenyl)propyl) carbamate, Unii-sis5bfo4wl

Molecular Formula

C₂₄H₃₀ClFN₄O₄

Molecular Weight

493.0 g/mol

InChI Key

KGMMSPVVHZGPHL-NRFANRHFSA-N

FDA UNII

SIS5BFO4WL

Relenopride has been used in trials studying the treatment of Chronic Idiopathic Constipation.

1 2D Structure

Relenopride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-3-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)propyl] carbamate

2.1.2 InChI

InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1

2.1.3 InChI Key

KGMMSPVVHZGPHL-NRFANRHFSA-N

2.1.4 Canonical SMILES

COC1=CC(=C(C=C1C(=O)NCC2CCN(CC2)CCC(C3=CC=C(C=C3)F)OC(=O)N)Cl)N

2.1.5 Isomeric SMILES

COC1=CC(=C(C=C1C(=O)NCC2CCN(CC2)CC[C@@H](C3=CC=C(C=C3)F)OC(=O)N)Cl)N

2.2 Other Identifiers

2.2.1 UNII

SIS5BFO4WL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Carbamic Acid 3-(4-((4-amino-5-chloro-2-methoxybenzoylamino)methyl)piperidin-1-yl)-1-(4-fluorophenyl)propyl Ester

2. Ykp10811

2.3.2 Depositor-Supplied Synonyms

1. 1221416-43-8

2. Sis5bfo4wl

3. Ykp10811

4. Ykp-10811

5. (s)-(3-(4-(((4-amino-5-chloro-2-methoxybenzoyl)amino)methyl)piperidin-1- Yl)-1-(4-fluorophenyl)propyl) Carbamate

6. Unii-sis5bfo4wl

7. Relenopride [usan:inn]

8. Ykp 10811

9. Relenopride [inn]

10. Relenopride (usan/inn)

11. Relenopride [usan]

12. Relenopride [who-dd]

13. Gtpl8427

14. Schembl2335988

15. Chembl3544975

16. Dtxsid50153530

17. Db12798

18. [(1s)-3-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)propyl] Carbamate

19. D11220

20. Q27088530

21. (1s)-3-(4-((4-amino-5-chloro-2-methoxybenzamido)methyl)piperidin-1-yl)-1-(4-fluorophenyl)propyl Carbamate

22. Benzamide, 4-amino-n-((1-((3s)-3-((aminocarbonyl)oxy)-3-(4-fluorophenyl)propyl)-4-piperidinyl)methyl)-5-chloro-2-methoxy-

2.4 Create Date

2010-05-10

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₀ClFN₄O₄
Molecular Weight	493.0 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	492.1939613 g/mol
Monoisotopic Mass	492.1939613 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	659
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1