N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide

C39H32F3N3O4 — CID 91312877

IUPACN-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide
SMILESCOc1ccc(CNC(=O)C(NC(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc2)cc1
InChIInChI=1S/C39H32F3N3O4/c1-49-31-18-11-25(12-19-31)24-43-37(47)35(27-7-3-2-4-8-27)44-36(46)29-15-20-34-28(23-29)21-22-45(34)38(48)33-10-6-5-9-32(33)26-13-16-30(17-14-26)39(40,41)42/h2-20,23,35H,21-22,24H2,1H3,(H,43,47)(H,44,46)
InChIKeyYWFUDSNFJGDCLG-UHFFFAOYSA-N
MW663.70 g/mol
LogP7.37
Rot. Bonds9

About N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide

N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 91312877) has the molecular formula C39H32F3N3O4 and a molecular weight of 663.70 g/mol. Its IUPAC name is N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide
PubChem CID91312877
Molecular FormulaC39H32F3N3O4
Molecular Weight663.70 g/mol
Exact Mass663.23
IUPAC NameN-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide
SMILESCOc1ccc(CNC(=O)C(NC(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc2)cc1
InChIInChI=1S/C39H32F3N3O4/c1-49-31-18-11-25(12-19-31)24-43-37(47)35(27-7-3-2-4-8-27)44-36(46)29-15-20-34-28(23-29)21-22-45(34)38(48)33-10-6-5-9-32(33)26-13-16-30(17-14-26)39(40,41)42/h2-20,23,35H,21-22,24H2,1H3,(H,43,47)(H,44,46)
InChIKeyYWFUDSNFJGDCLG-UHFFFAOYSA-N
XLogP7.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-N-(2-(4-methoxybenzylamino)-2,3-dihydro-1H-inden-5-yl)-6-methyl-4''-(trifluoromethyl)biphenyl-2-carboxamide
CID 24798071
1-[(4-Methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-2,3-dione
CID 141372246
N-[2-(2,3-Dihydro-1H-indol-1-YL)-2-[4-(dimethylamino)phenyl]ethyl]-4-methoxybenzamide
CID 16028254
3-(4-Methoxyphenyl)-N-{[1-(4-methylbenzoyl)-2,3-dihydro-1H-indol-5-YL]methyl}propanamide
CID 16033311
N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-3-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411595
3-methoxy-N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411596
3-methoxy-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411656
N-[(1S)-2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-3-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411780
N-[(1S)-2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]-2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411833
2-methoxy-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411834
N-[(1S)-2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411848
N-[(1S)-2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]-3-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411854

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide (CID 91312877) is N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide is COc1ccc(CNC(=O)C(NC(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is YWFUDSNFJGDCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F3N3O4/c1-49-31-18-11-25(12-19-31)24-43-37(47)35(27-7-3-2-4-8-27)44-36(46)29-15-20-34-28(23-29)21-22-45(34)38(48)33-10-6-5-9-32(33)26-13-16-30(17-14-26)39(40,41)42/h2-20,23,35H,21-22,24H2,1H3,(H,43,47)(H,44,46).
What are the key properties of N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide?
N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 663.70 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 91312877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).