(3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid

C34H39ClF4N2O4 — CID 165072051

About (3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid

(3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid (PubChem CID 165072051) has the molecular formula C34H39ClF4N2O4 and a molecular weight of 651.14 g/mol. Its IUPAC name is (3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid
• PubChem CID: 165072051
• Molecular Formula: C34H39ClF4N2O4
• Molecular Weight: 651.14 g/mol
• Exact Mass: 650.25
• IUPAC Name: (3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid
• SMILES: Cc1cc(-c2c(C)cccc2Cl)cc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C34H39ClF4N2O4/c1-19(2)12-28(41-18-22(10-11-40(5)6)26(17-30(41)43)34(37,38)39)29(42)15-23(16-31(44)45)25-14-24(13-21(4)33(25)36)32-20(3)8-7-9-27(32)35/h7-9,13-14,17-19,23,28H,10-12,15-16H2,1-6H3,(H,44,45)/t23-,28?/m0/s1
• InChIKey: VABZBOBVCIURNQ-UHFKCPIBSA-N
• XLogP: 7.85
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.14
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid?

The IUPAC name of (3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid (CID 165072051) is (3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid.

What is the SMILES notation for (3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid?

The canonical SMILES for (3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid is Cc1cc(-c2c(C)cccc2Cl)cc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid?

The InChIKey is VABZBOBVCIURNQ-UHFKCPIBSA-N. The full InChI is InChI=1S/C34H39ClF4N2O4/c1-19(2)12-28(41-18-22(10-11-40(5)6)26(17-30(41)43)34(37,38)39)29(42)15-23(16-31(44)45)25-14-24(13-21(4)33(25)36)32-20(3)8-7-9-27(32)35/h7-9,13-14,17-19,23,28H,10-12,15-16H2,1-6H3,(H,44,45)/t23-,28?/m0/s1.

What are the key properties of (3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid?

(3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid has a molecular weight of 651.14 g/mol, XLogP of 7.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 165072051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).