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

C33H45F4N3O4 — CID 158548327

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

(3S)-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-3-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-8-methyl-5-oxononanoic acid (PubChem CID 158548327) has the molecular formula C33H45F4N3O4 and a molecular weight of 623.73 g/mol. Its IUPAC name is (3S)-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-3-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

• Compound Name: (3S)-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-3-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-8-methyl-5-oxononanoic acid
• PubChem CID: 158548327
• Molecular Formula: C33H45F4N3O4
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.33
• IUPAC Name: (3S)-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-3-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-8-methyl-5-oxononanoic acid
• SMILES: Cc1cc(N2CCCC[C@@H]2C)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/C33H45F4N3O4/c1-20(2)13-28(40-19-23(10-12-38(5)6)27(18-30(40)42)33(35,36)37)29(41)15-24(16-31(43)44)26-17-25(14-21(3)32(26)34)39-11-8-7-9-22(39)4/h14,17-20,22,24,28H,7-13,15-16H2,1-6H3,(H,43,44)/t22-,24-,28?/m0/s1
• InChIKey: AIKWFPBUUKDLIK-HHLZILCFSA-N
• XLogP: 6.60
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-3-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-8-methyl-5-oxononanoic acid (CID 158548327) is (3S)-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-3-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-8-methyl-5-oxononanoic acid.

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

The canonical SMILES for (3S)-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-3-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-8-methyl-5-oxononanoic acid is Cc1cc(N2CCCC[C@@H]2C)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)-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-3-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-8-methyl-5-oxononanoic acid?

The InChIKey is AIKWFPBUUKDLIK-HHLZILCFSA-N. The full InChI is InChI=1S/C33H45F4N3O4/c1-20(2)13-28(40-19-23(10-12-38(5)6)27(18-30(40)42)33(35,36)37)29(41)15-24(16-31(43)44)26-17-25(14-21(3)32(26)34)39-11-8-7-9-22(39)4/h14,17-20,22,24,28H,7-13,15-16H2,1-6H3,(H,43,44)/t22-,24-,28?/m0/s1.

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

(3S)-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-3-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-8-methyl-5-oxononanoic acid has a molecular weight of 623.73 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-3-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 158548327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).