N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide

C27H27F6N3O2 — CID 51033453

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 51033453) has the molecular formula C27H27F6N3O2 and a molecular weight of 539.52 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 51033453
• Molecular Formula: C27H27F6N3O2
• Molecular Weight: 539.52 g/mol
• Exact Mass: 539.20
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2=CCN(C)CC2)CC1=O
• InChI: InChI=1S/C27H27F6N3O2/c1-16-5-4-6-17(2)23(16)36-15-25(14-22(36)37,18-7-9-35(3)10-8-18)24(38)34-21-12-19(26(28,29)30)11-20(13-21)27(31,32)33/h4-7,11-13H,8-10,14-15H2,1-3H3,(H,34,38)
• InChIKey: LAPLFPPCLKKCFU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.52
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide (CID 51033453) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide is Cc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2=CCN(C)CC2)CC1=O.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is LAPLFPPCLKKCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O2/c1-16-5-4-6-17(2)23(16)36-15-25(14-22(36)37,18-7-9-35(3)10-8-18)24(38)34-21-12-19(26(28,29)30)11-20(13-21)27(31,32)33/h4-7,11-13H,8-10,14-15H2,1-3H3,(H,34,38).

What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide?

N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 539.52 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51033453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).