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

C31H27F3N2O2S — CID 98127736

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

(4R,7S)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 98127736) has the molecular formula C31H27F3N2O2S and a molecular weight of 548.63 g/mol. Its IUPAC name is (4R,7S)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4R,7S)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 98127736
• Molecular Formula: C31H27F3N2O2S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.17
• IUPAC Name: (4R,7S)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CSc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1
• InChI: InChI=1S/C31H27F3N2O2S/c1-18-27(30(38)36-23-10-6-9-22(17-23)31(32,33)34)28(20-11-13-24(39-2)14-12-20)29-25(35-18)15-21(16-26(29)37)19-7-4-3-5-8-19/h3-14,17,21,28,35H,15-16H2,1-2H3,(H,36,38)/t21-,28-/m0/s1
• InChIKey: QNRIIRXYVLYNGM-KMRXNPHXSA-N
• XLogP: 7.43
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4R,7S)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 98127736) is (4R,7S)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4R,7S)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CSc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1.

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

The InChIKey is QNRIIRXYVLYNGM-KMRXNPHXSA-N. The full InChI is InChI=1S/C31H27F3N2O2S/c1-18-27(30(38)36-23-10-6-9-22(17-23)31(32,33)34)28(20-11-13-24(39-2)14-12-20)29-25(35-18)15-21(16-26(29)37)19-7-4-3-5-8-19/h3-14,17,21,28,35H,15-16H2,1-2H3,(H,36,38)/t21-,28-/m0/s1.

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

(4R,7S)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 7.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 98127736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).