(2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C30H32F6N2O3 — CID 164623715

About (2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

(2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 164623715) has the molecular formula C30H32F6N2O3 and a molecular weight of 582.59 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• PubChem CID: 164623715
• Molecular Formula: C30H32F6N2O3
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.23
• IUPAC Name: (2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• SMILES: Cc1ccc(C2=C(C(=O)NC3CCCCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
• InChI: InChI=1S/C30H32F6N2O3/c1-19-8-10-20(11-9-19)24-18-28(30(34,35)36,21-12-14-23(15-13-21)41-17-5-16-29(31,32)33)38-27(40)25(24)26(39)37-22-6-3-2-4-7-22/h8-15,22H,2-7,16-18H2,1H3,(H,37,39)(H,38,40)/t28-/m0/s1
• InChIKey: PKWVFKGYTPVIRB-NDEPHWFRSA-N
• XLogP: 6.90
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The IUPAC name of (2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 164623715) is (2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

What is the SMILES notation for (2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The canonical SMILES for (2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)NC3CCCCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.

What is the InChIKey of (2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The InChIKey is PKWVFKGYTPVIRB-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32F6N2O3/c1-19-8-10-20(11-9-19)24-18-28(30(34,35)36,21-12-14-23(15-13-21)41-17-5-16-29(31,32)33)38-27(40)25(24)26(39)37-22-6-3-2-4-7-22/h8-15,22H,2-7,16-18H2,1H3,(H,37,39)(H,38,40)/t28-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

(2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 582.59 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 164623715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).