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

C27H25F7N4O2 — CID 87762029

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

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-imidazole-5-carbonyl)-N-methylpiperidine-4-carboxamide (PubChem CID 87762029) has the molecular formula C27H25F7N4O2 and a molecular weight of 570.51 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-imidazole-5-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-imidazole-5-carbonyl)-N-methylpiperidine-4-carboxamide
• PubChem CID: 87762029
• Molecular Formula: C27H25F7N4O2
• Molecular Weight: 570.51 g/mol
• Exact Mass: 570.19
• IUPAC Name: (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-imidazole-5-carbonyl)-N-methylpiperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1[C@@H]1CN(C(=O)c2cnc[nH]2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H25F7N4O2/c1-15-7-19(28)3-4-20(15)22-13-38(25(40)23-11-35-14-36-23)6-5-21(22)24(39)37(2)12-16-8-17(26(29,30)31)10-18(9-16)27(32,33)34/h3-4,7-11,14,21-22H,5-6,12-13H2,1-2H3,(H,35,36)/t21-,22+/m1/s1
• InChIKey: BCGKMEZETHZCRF-YADHBBJMSA-N
• XLogP: 5.80
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-imidazole-5-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-imidazole-5-carbonyl)-N-methylpiperidine-4-carboxamide (CID 87762029) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-imidazole-5-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-imidazole-5-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-imidazole-5-carbonyl)-N-methylpiperidine-4-carboxamide is Cc1cc(F)ccc1[C@@H]1CN(C(=O)c2cnc[nH]2)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-imidazole-5-carbonyl)-N-methylpiperidine-4-carboxamide?

The InChIKey is BCGKMEZETHZCRF-YADHBBJMSA-N. The full InChI is InChI=1S/C27H25F7N4O2/c1-15-7-19(28)3-4-20(15)22-13-38(25(40)23-11-35-14-36-23)6-5-21(22)24(39)37(2)12-16-8-17(26(29,30)31)10-18(9-16)27(32,33)34/h3-4,7-11,14,21-22H,5-6,12-13H2,1-2H3,(H,35,36)/t21-,22+/m1/s1.

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

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(1H-imidazole-5-carbonyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 570.51 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-imidazole-5-carbonyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 87762029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).