(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide

C28H27F7N2O2 — CID 25116132

About (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide (PubChem CID 25116132) has the molecular formula C28H27F7N2O2 and a molecular weight of 556.52 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide
• PubChem CID: 25116132
• Molecular Formula: C28H27F7N2O2
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.20
• IUPAC Name: (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1[C@@H]1CN(C2=CC(=O)CC2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F7N2O2/c1-16-9-20(29)3-6-23(16)25-15-37(21-4-5-22(38)13-21)8-7-24(25)26(39)36(2)14-17-10-18(27(30,31)32)12-19(11-17)28(33,34)35/h3,6,9-13,24-25H,4-5,7-8,14-15H2,1-2H3/t24-,25+/m1/s1
• InChIKey: HEBIEJVRVPJSTG-RPBOFIJWSA-N
• XLogP: 6.48
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
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)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide?

The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide (CID 25116132) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide.

What is the SMILES notation for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide?

The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide is Cc1cc(F)ccc1[C@@H]1CN(C2=CC(=O)CC2)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)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide?

The InChIKey is HEBIEJVRVPJSTG-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H27F7N2O2/c1-16-9-20(29)3-6-23(16)25-15-37(21-4-5-22(38)13-21)8-7-24(25)26(39)36(2)14-17-10-18(27(30,31)32)12-19(11-17)28(33,34)35/h3,6,9-13,24-25H,4-5,7-8,14-15H2,1-2H3/t24-,25+/m1/s1.

What are the key properties of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide?

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide has a molecular weight of 556.52 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 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)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide is sourced from PubChem (CID 25116132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).