AD101

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Also known as: Chembl113436, (2,4-dimethylpyridin-3-yl)(4-methyl-4-((s)-3-methyl-4-((s)-1-(4-(trifluoromethyl)phenyl)ethyl)piperazin-1-yl)piperidin-1-yl)methanone, 306293-36-7, Sch 350581, Schembl4453513, Ad101

Molecular Formula

C₂₈H₃₇F₃N₄O

Molecular Weight

502.6 g/mol

InChI Key

DTKUANPECHGGBY-UNMCSNQZSA-N

1 2D Structure

AD101

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2,4-dimethylpyridin-3-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

2.1.2 InChI

InChI=1S/C28H37F3N4O/c1-19-10-13-32-21(3)25(19)26(36)33-14-11-27(5,12-15-33)34-16-17-35(20(2)18-34)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-10,13,20,22H,11-12,14-18H2,1-5H3/t20-,22-/m0/s1

2.1.3 InChI Key

DTKUANPECHGGBY-UNMCSNQZSA-N

2.1.4 Canonical SMILES

CC1CN(CCN1C(C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(C=CN=C4C)C)C

2.1.5 Isomeric SMILES

C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(C=CN=C4C)C)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Ad 101

2. Ad-101

3. Ad101 Cpd

4. Sch 350581

5. Sch 350581 Dihydrochloride

6. Sch-350581

7. Sch350581

2.2.2 Depositor-Supplied Synonyms

1. Chembl113436

2. (2,4-dimethylpyridin-3-yl)(4-methyl-4-((s)-3-methyl-4-((s)-1-(4-(trifluoromethyl)phenyl)ethyl)piperazin-1-yl)piperidin-1-yl)methanone

3. 306293-36-7

4. Sch 350581

5. Schembl4453513

6. Ad101

7. Ad-101

8. Bdbm50104946

9. (2,4-dimethylpyridin-3-yl)-[4-methyl-4-[(3s)-3-methyl-4-[(1s)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

10. (2,4-dimethyl-3-pyridyl)-[4-methyl-4-[(3s)-3-methyl-4-[(1s)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone

11. (2,4-dimethyl-pyridin-3-yl)-(4-methyl-4-{(s)-3-methyl-4-[(s)-1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone

12. Piperazine, 4-[1-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4-methyl-4-piperidinyl]-2-methyl-1-[(1s)-1-[4-(trifluoromethyl)phenyl]ethyl]-, (2s)-

2.3 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₇F₃N₄O
Molecular Weight	502.6 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	502.29194630 g/mol
Monoisotopic Mass	502.29194630 g/mol
Topological Polar Surface Area	39.7 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	746
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1