(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide

C31H26ClF3N2O2 — CID 98444374

About (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide

(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide (PubChem CID 98444374) has the molecular formula C31H26ClF3N2O2 and a molecular weight of 551.01 g/mol. Its IUPAC name is (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide.

Molecular Properties

• Compound Name: (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
• PubChem CID: 98444374
• Molecular Formula: C31H26ClF3N2O2
• Molecular Weight: 551.01 g/mol
• Exact Mass: 550.16
• IUPAC Name: (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
• SMILES: Cc1ccc(Cn2cc([C@@H](CC(=O)NCc3ccco3)c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc32)cc1
• InChI: InChI=1S/C31H26ClF3N2O2/c1-20-8-10-21(11-9-20)18-37-19-26(24-6-2-3-7-29(24)37)25(16-30(38)36-17-23-5-4-14-39-23)22-12-13-28(32)27(15-22)31(33,34)35/h2-15,19,25H,16-18H2,1H3,(H,36,38)/t25-/m0/s1
• InChIKey: DEZVECFZHYHECW-VWLOTQADSA-N
• XLogP: 8.10
• TPSA: 47.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.01
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide?

The IUPAC name of (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide (CID 98444374) is (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide.

What is the SMILES notation for (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide?

The canonical SMILES for (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide is Cc1ccc(Cn2cc([C@@H](CC(=O)NCc3ccco3)c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc32)cc1.

What is the InChIKey of (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide?

The InChIKey is DEZVECFZHYHECW-VWLOTQADSA-N. The full InChI is InChI=1S/C31H26ClF3N2O2/c1-20-8-10-21(11-9-20)18-37-19-26(24-6-2-3-7-29(24)37)25(16-30(38)36-17-23-5-4-14-39-23)22-12-13-28(32)27(15-22)31(33,34)35/h2-15,19,25H,16-18H2,1H3,(H,36,38)/t25-/m0/s1.

What are the key properties of (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide?

(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide has a molecular weight of 551.01 g/mol, XLogP of 8.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide is sourced from PubChem (CID 98444374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).