(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C25H22ClF3N2O2 — CID 92848661

About (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 92848661) has the molecular formula C25H22ClF3N2O2 and a molecular weight of 474.91 g/mol. Its IUPAC name is (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 92848661
• Molecular Formula: C25H22ClF3N2O2
• Molecular Weight: 474.91 g/mol
• Exact Mass: 474.13
• IUPAC Name: (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C25H22ClF3N2O2/c1-13-6-8-15(9-7-13)22-21(14(2)30-18-4-3-5-20(32)23(18)22)24(33)31-19-12-16(25(27,28)29)10-11-17(19)26/h6-12,22,30H,3-5H2,1-2H3,(H,31,33)/t22-/m1/s1
• InChIKey: UDXOOENXQBMIPZ-JOCHJYFZSA-N
• XLogP: 6.27
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.91
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 92848661) is (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1.

What is the InChIKey of (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is UDXOOENXQBMIPZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22ClF3N2O2/c1-13-6-8-15(9-7-13)22-21(14(2)30-18-4-3-5-20(32)23(18)22)24(33)31-19-12-16(25(27,28)29)10-11-17(19)26/h6-12,22,30H,3-5H2,1-2H3,(H,31,33)/t22-/m1/s1.

What are the key properties of (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 474.91 g/mol, XLogP of 6.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 92848661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).