(3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid

C36H40F8N2O4 — CID 165093008

About (3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid

(3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid (PubChem CID 165093008) has the molecular formula C36H40F8N2O4 and a molecular weight of 716.71 g/mol. Its IUPAC name is (3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

• Compound Name: (3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid
• PubChem CID: 165093008
• Molecular Formula: C36H40F8N2O4
• Molecular Weight: 716.71 g/mol
• Exact Mass: 716.29
• IUPAC Name: (3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid
• SMILES: Cc1cccc(C)c1-c1cc(C(F)(F)F)c(F)c([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2cc(CCCN(C)C)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C36H40F8N2O4/c1-19(2)13-27(46-18-22(11-8-12-45(5)6)25(17-29(46)48)35(39,40)41)28(47)14-23(15-30(49)50)32-33(37)24(16-26(34(32)38)36(42,43)44)31-20(3)9-7-10-21(31)4/h7,9-10,16-19,23,27H,8,11-15H2,1-6H3,(H,49,50)/t23-,27?/m0/s1
• InChIKey: UCXMWTCDFJMTAV-DCCUJTHKSA-N
• XLogP: 8.75
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.71
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid?

The IUPAC name of (3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid (CID 165093008) is (3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid.

What is the SMILES notation for (3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid?

The canonical SMILES for (3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid is Cc1cccc(C)c1-c1cc(C(F)(F)F)c(F)c([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2cc(CCCN(C)C)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid?

The InChIKey is UCXMWTCDFJMTAV-DCCUJTHKSA-N. The full InChI is InChI=1S/C36H40F8N2O4/c1-19(2)13-27(46-18-22(11-8-12-45(5)6)25(17-29(46)48)35(39,40)41)28(47)14-23(15-30(49)50)32-33(37)24(16-26(34(32)38)36(42,43)44)31-20(3)9-7-10-21(31)4/h7,9-10,16-19,23,27H,8,11-15H2,1-6H3,(H,49,50)/t23-,27?/m0/s1.

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

(3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid has a molecular weight of 716.71 g/mol, XLogP of 8.75, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 165093008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).