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 175691383

IUPAC4-[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)C2CCC3CN4CC=CC=C4C(=O)C=C3C2c2ccc(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)
InChIKeyFICRAWKXHKMIQE-UHFFFAOYSA-N
MW575.68 g/mol
LogP7.38
Rot. Bonds5

About 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

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 175691383) has the molecular formula C34H36F3N3O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 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 Name4-[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 CID175691383
Molecular FormulaC34H36F3N3O2
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC Name4-[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)C2CCC3CN4CC=CC=C4C(=O)C=C3C2c2ccc(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)
InChIKeyFICRAWKXHKMIQE-UHFFFAOYSA-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 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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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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)C2CCC3CN4CC=CC=C4C(=O)C=C3C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 175691383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).