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

C31H33F7N4O4 — CID 87762773

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

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide (PubChem CID 87762773) has the molecular formula C31H33F7N4O4 and a molecular weight of 658.62 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide
• PubChem CID: 87762773
• Molecular Formula: C31H33F7N4O4
• Molecular Weight: 658.62 g/mol
• Exact Mass: 658.24
• IUPAC Name: (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1[C@@H]1CN(C(=O)C2CCCN(C(=O)C(N)=O)C2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H33F7N4O4/c1-17-10-22(32)5-6-23(17)25-16-42(27(44)19-4-3-8-41(15-19)29(46)26(39)43)9-7-24(25)28(45)40(2)14-18-11-20(30(33,34)35)13-21(12-18)31(36,37)38/h5-6,10-13,19,24-25H,3-4,7-9,14-16H2,1-2H3,(H2,39,43)/t19?,24-,25+/m1/s1
• InChIKey: PQMQDCRBXVLTDK-CFAJLAAASA-N
• XLogP: 4.49
• TPSA: 104.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide?

The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide (CID 87762773) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-oxamoylpiperidine-3-carbonyl)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-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide?

The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide is Cc1cc(F)ccc1[C@@H]1CN(C(=O)C2CCCN(C(=O)C(N)=O)C2)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-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide?

The InChIKey is PQMQDCRBXVLTDK-CFAJLAAASA-N. The full InChI is InChI=1S/C31H33F7N4O4/c1-17-10-22(32)5-6-23(17)25-16-42(27(44)19-4-3-8-41(15-19)29(46)26(39)43)9-7-24(25)28(45)40(2)14-18-11-20(30(33,34)35)13-21(12-18)31(36,37)38/h5-6,10-13,19,24-25H,3-4,7-9,14-16H2,1-2H3,(H2,39,43)/t19?,24-,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-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide?

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide has a molecular weight of 658.62 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 87762773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).