4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid

C37H47FN2O6 — CID 126572077

About 4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid

4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid (PubChem CID 126572077) has the molecular formula C37H47FN2O6 and a molecular weight of 634.79 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid
• PubChem CID: 126572077
• Molecular Formula: C37H47FN2O6
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.34
• IUPAC Name: 4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid
• SMILES: Cc1nc(C(=O)O)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C37H47FN2O6/c1-23(2)45-35(43)33(46-36(4,5)6)29-24(3)39-31(34(41)42)30(32(29)40-20-18-37(7,8)19-21-40)26-11-15-28(16-12-26)44-22-17-25-9-13-27(38)14-10-25/h9-16,23,33H,17-22H2,1-8H3,(H,41,42)/t33-/m0/s1
• InChIKey: FNTFHSHJBVJQSU-XIFFEERXSA-N
• XLogP: 7.95
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid?

The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid (CID 126572077) is 4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid?

The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid is Cc1nc(C(=O)O)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C.

What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid?

The InChIKey is FNTFHSHJBVJQSU-XIFFEERXSA-N. The full InChI is InChI=1S/C37H47FN2O6/c1-23(2)45-35(43)33(46-36(4,5)6)29-24(3)39-31(34(41)42)30(32(29)40-20-18-37(7,8)19-21-40)26-11-15-28(16-12-26)44-22-17-25-9-13-27(38)14-10-25/h9-16,23,33H,17-22H2,1-8H3,(H,41,42)/t33-/m0/s1.

What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid?

4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid has a molecular weight of 634.79 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 126572077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).