(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide

C32H26ClF3N2O — CID 98444386

About (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide

(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide (PubChem CID 98444386) has the molecular formula C32H26ClF3N2O and a molecular weight of 547.02 g/mol. Its IUPAC name is (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide
• PubChem CID: 98444386
• Molecular Formula: C32H26ClF3N2O
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.17
• IUPAC Name: (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide
• SMILES: Cc1ccc(Cn2cc([C@@H](CC(=O)Nc3ccccc3)c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc32)cc1
• InChI: InChI=1S/C32H26ClF3N2O/c1-21-11-13-22(14-12-21)19-38-20-27(25-9-5-6-10-30(25)38)26(18-31(39)37-24-7-3-2-4-8-24)23-15-16-29(33)28(17-23)32(34,35)36/h2-17,20,26H,18-19H2,1H3,(H,37,39)/t26-/m0/s1
• InChIKey: GNIFQVCSOLUYPD-SANMLTNESA-N
• XLogP: 8.83
• TPSA: 34.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide?

The IUPAC name of (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide (CID 98444386) is (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide.

What is the SMILES notation for (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide?

The canonical SMILES for (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide is Cc1ccc(Cn2cc([C@@H](CC(=O)Nc3ccccc3)c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc32)cc1.

What is the InChIKey of (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide?

The InChIKey is GNIFQVCSOLUYPD-SANMLTNESA-N. The full InChI is InChI=1S/C32H26ClF3N2O/c1-21-11-13-22(14-12-21)19-38-20-27(25-9-5-6-10-30(25)38)26(18-31(39)37-24-7-3-2-4-8-24)23-15-16-29(33)28(17-23)32(34,35)36/h2-17,20,26H,18-19H2,1H3,(H,37,39)/t26-/m0/s1.

What are the key properties of (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide?

(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide has a molecular weight of 547.02 g/mol, XLogP of 8.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide is sourced from PubChem (CID 98444386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).