(3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide

C34H36F3N3O2 — CID 169083005

IUPAC(3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCC3CN4CC=CC=C4C(=O)C=C3[C@@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C34H36F3N3O2/c1-21-9-13-26(18-29(21)34(35,36)37)39-33(42)27-16-12-23-20-40-17-5-4-8-30(40)31(41)19-28(23)32(27)22-10-14-25(15-11-22)38-24-6-2-3-7-24/h4-5,8-11,13-15,18-19,23-24,27,32,38H,2-3,6-7,12,16-17,20H2,1H3,(H,39,42)/t23?,27-,32-/m1/s1
InChIKeyFICRAWKXHKMIQE-MMFSRTSTSA-N
MW575.68 g/mol
LogP7.38
Rot. Bonds5

About (3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide

(3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide (PubChem CID 169083005) has the molecular formula C34H36F3N3O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is (3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide
PubChem CID169083005
Molecular FormulaC34H36F3N3O2
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC Name(3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCC3CN4CC=CC=C4C(=O)C=C3[C@@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C34H36F3N3O2/c1-21-9-13-26(18-29(21)34(35,36)37)39-33(42)27-16-12-23-20-40-17-5-4-8-30(40)31(41)19-28(23)32(27)22-10-14-25(15-11-22)38-24-6-2-3-7-24/h4-5,8-11,13-15,18-19,23-24,27,32,38H,2-3,6-7,12,16-17,20H2,1H3,(H,39,42)/t23?,27-,32-/m1/s1
InChIKeyFICRAWKXHKMIQE-MMFSRTSTSA-N
XLogP7.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide with MolForge

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Related Compounds

4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide
CID 175691383
2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 174188200
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
10-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepine-9-carboxamide
CID 174188176
(4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
CID 171362478
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099016
N-[4-methyl-3-(trifluoromethyl)phenyl]cyclooctanamine
CID 63455762
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
N-[4-methyl-3-(trifluoromethyl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 11537864
(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide
CID 166907751
N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide
CID 162470698
(2R,3S)-2-(4-aminophenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[(3,3,4,4-tetradeuteriocyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 159211116

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide (CID 169083005) is (3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCC3CN4CC=CC=C4C(=O)C=C3[C@@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of (3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide?
The InChIKey is FICRAWKXHKMIQE-MMFSRTSTSA-N. The full InChI is InChI=1S/C34H36F3N3O2/c1-21-9-13-26(18-29(21)34(35,36)37)39-33(42)27-16-12-23-20-40-17-5-4-8-30(40)31(41)19-28(23)32(27)22-10-14-25(15-11-22)38-24-6-2-3-7-24/h4-5,8-11,13-15,18-19,23-24,27,32,38H,2-3,6-7,12,16-17,20H2,1H3,(H,39,42)/t23?,27-,32-/m1/s1.
What are the key properties of (3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide?
(3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide has a molecular weight of 575.68 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-2,3,4,10,12,12a-hexahydro-1H-pyrido[1,2-b][2]benzazepine-3-carboxamide is sourced from PubChem (CID 169083005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).