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

C34H36F3N3O2 — CID 174188176

IUPAC10-[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
SMILESCc1ccc(NC(=O)C2CCC3CCc4ccccc4C(=O)N3C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C34H36F3N3O2/c1-21-10-14-26(20-30(21)34(35,36)37)39-32(41)29-19-18-27-17-13-22-6-2-5-9-28(22)33(42)40(27)31(29)23-11-15-25(16-12-23)38-24-7-3-4-8-24/h2,5-6,9-12,14-16,20,24,27,29,31,38H,3-4,7-8,13,17-19H2,1H3,(H,39,41)
InChIKeyKMLCMFYZXQDYMY-UHFFFAOYSA-N
MW575.68 g/mol
LogP7.92
Rot. Bonds5

About 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

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 (PubChem CID 174188176) has the molecular formula C34H36F3N3O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID174188176
Molecular FormulaC34H36F3N3O2
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC Name10-[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
SMILESCc1ccc(NC(=O)C2CCC3CCc4ccccc4C(=O)N3C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C34H36F3N3O2/c1-21-10-14-26(20-30(21)34(35,36)37)39-32(41)29-19-18-27-17-13-22-6-2-5-9-28(22)33(42)40(27)31(29)23-11-15-25(16-12-23)38-24-7-3-4-8-24/h2,5-6,9-12,14-16,20,24,27,29,31,38H,3-4,7-8,13,17-19H2,1H3,(H,39,41)
InChIKeyKMLCMFYZXQDYMY-UHFFFAOYSA-N
XLogP7.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
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
(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
(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
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
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138609002
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
(3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
CID 126669759
N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide
CID 162470698
N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide
CID 139317546
N-[4-methyl-3-(trifluoromethyl)phenyl]cyclooctanamine
CID 63455762

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)C2CCC3CCc4ccccc4C(=O)N3C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KMLCMFYZXQDYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O2/c1-21-10-14-26(20-30(21)34(35,36)37)39-32(41)29-19-18-27-17-13-22-6-2-5-9-28(22)33(42)40(27)31(29)23-11-15-25(16-12-23)38-24-7-3-4-8-24/h2,5-6,9-12,14-16,20,24,27,29,31,38H,3-4,7-8,13,17-19H2,1H3,(H,39,41).
What are the key properties of 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?
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 has a molecular weight of 575.68 g/mol, XLogP of 7.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174188176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).