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

C36H41F4N3O4 — CID 161111886

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

(3S)-3-[5-(4-cyano-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid (PubChem CID 161111886) has the molecular formula C36H41F4N3O4 and a molecular weight of 655.73 g/mol. Its IUPAC name is (3S)-3-[5-(4-cyano-2,6-dimethylphenyl)-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-(4-cyano-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid
• PubChem CID: 161111886
• Molecular Formula: C36H41F4N3O4
• Molecular Weight: 655.73 g/mol
• Exact Mass: 655.30
• IUPAC Name: (3S)-3-[5-(4-cyano-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid
• SMILES: Cc1cc(-c2c(C)cc(C#N)cc2C)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/C36H41F4N3O4/c1-20(2)10-30(43-19-25(8-9-42(6)7)29(17-32(43)45)36(38,39)40)31(44)15-26(16-33(46)47)28-14-27(13-23(5)35(28)37)34-21(3)11-24(18-41)12-22(34)4/h11-14,17,19-20,26,30H,8-10,15-16H2,1-7H3,(H,46,47)/t26-,30?/m0/s1
• InChIKey: UJULGTUDAOFKOS-PKMDPOOCSA-N
• XLogP: 7.38
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.73
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(4-cyano-2,6-dimethylphenyl)-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-(4-cyano-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid (CID 161111886) is (3S)-3-[5-(4-cyano-2,6-dimethylphenyl)-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-(4-cyano-2,6-dimethylphenyl)-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-(4-cyano-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid is Cc1cc(-c2c(C)cc(C#N)cc2C)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-(4-cyano-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid?

The InChIKey is UJULGTUDAOFKOS-PKMDPOOCSA-N. The full InChI is InChI=1S/C36H41F4N3O4/c1-20(2)10-30(43-19-25(8-9-42(6)7)29(17-32(43)45)36(38,39)40)31(44)15-26(16-33(46)47)28-14-27(13-23(5)35(28)37)34-21(3)11-24(18-41)12-22(34)4/h11-14,17,19-20,26,30H,8-10,15-16H2,1-7H3,(H,46,47)/t26-,30?/m0/s1.

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

(3S)-3-[5-(4-cyano-2,6-dimethylphenyl)-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 655.73 g/mol, XLogP of 7.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(4-cyano-2,6-dimethylphenyl)-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 161111886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).