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

C25H24F7N3O3 — CID 57391771

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

(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide (PubChem CID 57391771) has the molecular formula C25H24F7N3O3 and a molecular weight of 547.47 g/mol. Its IUPAC name is (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
• PubChem CID: 57391771
• Molecular Formula: C25H24F7N3O3
• Molecular Weight: 547.47 g/mol
• Exact Mass: 547.17
• IUPAC Name: (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1CN(C(=O)C(N)=O)CC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H24F7N3O3/c1-13-7-17(26)3-4-18(13)20-12-35(23(38)21(33)36)6-5-19(20)22(37)34(2)11-14-8-15(24(27,28)29)10-16(9-14)25(30,31)32/h3-4,7-10,19-20H,5-6,11-12H2,1-2H3,(H2,33,36)/t19-,20+/m0/s1
• InChIKey: JNSYLTHKBVSSSE-VQTJNVASSA-N
• XLogP: 4.25
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide?

The IUPAC name of (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide (CID 57391771) is (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide.

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

The canonical SMILES for (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide is Cc1cc(F)ccc1[C@H]1CN(C(=O)C(N)=O)CC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide?

The InChIKey is JNSYLTHKBVSSSE-VQTJNVASSA-N. The full InChI is InChI=1S/C25H24F7N3O3/c1-13-7-17(26)3-4-18(13)20-12-35(23(38)21(33)36)6-5-19(20)22(37)34(2)11-14-8-15(24(27,28)29)10-16(9-14)25(30,31)32/h3-4,7-10,19-20H,5-6,11-12H2,1-2H3,(H2,33,36)/t19-,20+/m0/s1.

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

(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide has a molecular weight of 547.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide is sourced from PubChem (CID 57391771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).