1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]piperidine-1-carboxamide

2.1.2 InChI

InChI=1S/C18H22F4N4O3/c19-15-8-14(29-18(20,21)22)6-3-11(15)9-24-17(28)26(12-4-5-12)13-2-1-7-25(10-13)16(23)27/h3,6,8,12-13H,1-2,4-5,7,9-10H2,(H2,23,27)(H,24,28)/t13-/m1/s1

2.1.3 InChI Key

FNRHWODWSBDOOY-CYBMUJFWSA-N

2.1.4 Canonical SMILES

C1CC(CN(C1)C(=O)N)N(C2CC2)C(=O)NCC3=C(C=C(C=C3)OC(F)(F)F)F

2.1.5 Isomeric SMILES

C1C[C@H](CN(C1)C(=O)N)N(C2CC2)C(=O)NCC3=C(C=C(C=C3)OC(F)(F)F)F

2.2 Other Identifiers

2.2.1 UNII

5P44NDU6AC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Jnt-517

2. Jnt517

3. 2837993-05-0

4. 5p44ndu6ac

5. Gtpl12899

6. Glxc-27758

7. Ex-a8059

8. Hy-156682

9. Cs-0889158

10. (3r)-3-[1-cyclopropyl({[2-fluoro-4-(trifluoromethoxy)phenyl]methyl}carbamoyl)amino]piperidine-1-carboxamide

11. (r)-3-(1-cyclopropyl-3-(2-fluoro-4-(trifluoromethoxy)benzyl)ureido)piperidine-1-carboxamide

12. 1-piperidinecarboxamide, 3-[cyclopropyl[[[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]amino]carbonyl]amino]-, (3r)-

2.4 Create Date

2023-10-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂F₄N₄O₃
Molecular Weight	418.4 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	87.9
Heavy Atom Count	29
Formal Charge	0
Complexity	602
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

JNT-517

JNT-517

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