(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide

C32H28F7N3O2 — CID 87762668

About (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide (PubChem CID 87762668) has the molecular formula C32H28F7N3O2 and a molecular weight of 619.58 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide
• PubChem CID: 87762668
• Molecular Formula: C32H28F7N3O2
• Molecular Weight: 619.58 g/mol
• Exact Mass: 619.21
• IUPAC Name: (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1[C@@H]1CN(C(=O)c2ccc3cc[nH]c3c2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H28F7N3O2/c1-18-11-24(33)5-6-25(18)27-17-42(29(43)21-4-3-20-7-9-40-28(20)14-21)10-8-26(27)30(44)41(2)16-19-12-22(31(34,35)36)15-23(13-19)32(37,38)39/h3-7,9,11-15,26-27,40H,8,10,16-17H2,1-2H3/t26-,27+/m1/s1
• InChIKey: JLNDULQTZGTGKE-SXOMAYOGSA-N
• XLogP: 7.56
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.58
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide?

The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide (CID 87762668) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide?

The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide is Cc1cc(F)ccc1[C@@H]1CN(C(=O)c2ccc3cc[nH]c3c2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide?

The InChIKey is JLNDULQTZGTGKE-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H28F7N3O2/c1-18-11-24(33)5-6-25(18)27-17-42(29(43)21-4-3-20-7-9-40-28(20)14-21)10-8-26(27)30(44)41(2)16-19-12-22(31(34,35)36)15-23(13-19)32(37,38)39/h3-7,9,11-15,26-27,40H,8,10,16-17H2,1-2H3/t26-,27+/m1/s1.

What are the key properties of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide?

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 619.58 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-indole-6-carbonyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 87762668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).