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

C28H30F6N2O5S — CID 86344002

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

(2S)-N-ethylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 86344002) has the molecular formula C28H30F6N2O5S and a molecular weight of 620.61 g/mol. Its IUPAC name is (2S)-N-ethylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-ethylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• PubChem CID: 86344002
• Molecular Formula: C28H30F6N2O5S
• Molecular Weight: 620.61 g/mol
• Exact Mass: 620.18
• IUPAC Name: (2S)-N-ethylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• SMILES: CCS(=O)(=O)NC(=O)C1=C(c2ccc(C)cc2)C[C@](c2ccc(OCCCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
• InChI: InChI=1S/C28H30F6N2O5S/c1-3-42(39,40)36-25(38)23-22(19-9-7-18(2)8-10-19)17-26(28(32,33)34,35-24(23)37)20-11-13-21(14-12-20)41-16-6-4-5-15-27(29,30)31/h7-14H,3-6,15-17H2,1-2H3,(H,35,37)(H,36,38)/t26-/m0/s1
• InChIKey: WEMZSVAXFIISGA-SANMLTNESA-N
• XLogP: 5.69
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The IUPAC name of (2S)-N-ethylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 86344002) is (2S)-N-ethylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

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

The canonical SMILES for (2S)-N-ethylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is CCS(=O)(=O)NC(=O)C1=C(c2ccc(C)cc2)C[C@](c2ccc(OCCCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O.

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

The InChIKey is WEMZSVAXFIISGA-SANMLTNESA-N. The full InChI is InChI=1S/C28H30F6N2O5S/c1-3-42(39,40)36-25(38)23-22(19-9-7-18(2)8-10-19)17-26(28(32,33)34,35-24(23)37)20-11-13-21(14-12-20)41-16-6-4-5-15-27(29,30)31/h7-14H,3-6,15-17H2,1-2H3,(H,35,37)(H,36,38)/t26-/m0/s1.

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

(2S)-N-ethylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 620.61 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-ethylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 86344002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).