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

C39H32F3N3O3 — CID 10349258

IUPACN-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide
SMILESCc1cccc(CNC(=O)[C@@H](NC(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc2)c1
InChIInChI=1S/C39H32F3N3O3/c1-25-8-7-9-26(22-25)24-43-37(47)35(28-10-3-2-4-11-28)44-36(46)30-16-19-34-29(23-30)20-21-45(34)38(48)33-13-6-5-12-32(33)27-14-17-31(18-15-27)39(40,41)42/h2-19,22-23,35H,20-21,24H2,1H3,(H,43,47)(H,44,46)/t35-/m0/s1
InChIKeyJLHBWZSIDDRYQZ-DHUJRADRSA-N
MW647.70 g/mol
LogP7.67
Rot. Bonds8

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

N-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 10349258) has the molecular formula C39H32F3N3O3 and a molecular weight of 647.70 g/mol. Its IUPAC name is N-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide
PubChem CID10349258
Molecular FormulaC39H32F3N3O3
Molecular Weight647.70 g/mol
Exact Mass647.24
IUPAC NameN-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide
SMILESCc1cccc(CNC(=O)[C@@H](NC(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc2)c1
InChIInChI=1S/C39H32F3N3O3/c1-25-8-7-9-26(22-25)24-43-37(47)35(28-10-3-2-4-11-28)44-36(46)30-16-19-34-29(23-30)20-21-45(34)38(48)33-13-6-5-12-32(33)27-14-17-31(18-15-27)39(40,41)42/h2-19,22-23,35H,20-21,24H2,1H3,(H,43,47)(H,44,46)/t35-/m0/s1
InChIKeyJLHBWZSIDDRYQZ-DHUJRADRSA-N
XLogP7.67
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.70
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide (CID 10349258) is N-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide is Cc1cccc(CNC(=O)[C@@H](NC(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc2)c1.
What is the InChIKey of N-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is JLHBWZSIDDRYQZ-DHUJRADRSA-N. The full InChI is InChI=1S/C39H32F3N3O3/c1-25-8-7-9-26(22-25)24-43-37(47)35(28-10-3-2-4-11-28)44-36(46)30-16-19-34-29(23-30)20-21-45(34)38(48)33-13-6-5-12-32(33)27-14-17-31(18-15-27)39(40,41)42/h2-19,22-23,35H,20-21,24H2,1H3,(H,43,47)(H,44,46)/t35-/m0/s1.
What are the key properties of N-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide?
N-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 647.70 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3-methylphenyl)methylamino]-2-oxo-1-phenylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 10349258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).