4-(4-cyclopropylphenyl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C29H29F7N2O5S — CID 130421841

About 4-(4-cyclopropylphenyl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

4-(4-cyclopropylphenyl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 130421841) has the molecular formula C29H29F7N2O5S and a molecular weight of 650.61 g/mol. Its IUPAC name is 4-(4-cyclopropylphenyl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(4-cyclopropylphenyl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• PubChem CID: 130421841
• Molecular Formula: C29H29F7N2O5S
• Molecular Weight: 650.61 g/mol
• Exact Mass: 650.17
• IUPAC Name: 4-(4-cyclopropylphenyl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• SMILES: CS(=O)(=O)NC(=O)C1=C(c2ccc(C3CC3)cc2)CC(c2ccc(OCCCCCC(F)(F)F)cc2F)(C(F)(F)F)NC1=O
• InChI: InChI=1S/C29H29F7N2O5S/c1-44(41,42)38-26(40)24-21(19-9-7-18(8-10-19)17-5-6-17)16-27(29(34,35)36,37-25(24)39)22-12-11-20(15-23(22)30)43-14-4-2-3-13-28(31,32)33/h7-12,15,17H,2-6,13-14,16H2,1H3,(H,37,39)(H,38,40)
• InChIKey: ORZFFKXWQBEOAD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.61
LogP ≤ 5	6.01
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 4-(4-cyclopropylphenyl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The IUPAC name of 4-(4-cyclopropylphenyl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 130421841) is 4-(4-cyclopropylphenyl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

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

The canonical SMILES for 4-(4-cyclopropylphenyl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is CS(=O)(=O)NC(=O)C1=C(c2ccc(C3CC3)cc2)CC(c2ccc(OCCCCCC(F)(F)F)cc2F)(C(F)(F)F)NC1=O.

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

The InChIKey is ORZFFKXWQBEOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F7N2O5S/c1-44(41,42)38-26(40)24-21(19-9-7-18(8-10-19)17-5-6-17)16-27(29(34,35)36,37-25(24)39)22-12-11-20(15-23(22)30)43-14-4-2-3-13-28(31,32)33/h7-12,15,17H,2-6,13-14,16H2,1H3,(H,37,39)(H,38,40).

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

4-(4-cyclopropylphenyl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 650.61 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclopropylphenyl)-2-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 130421841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).