1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid

C30H39FN2O5 — CID 134211869

About 1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid

1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid (PubChem CID 134211869) has the molecular formula C30H39FN2O5 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid
• PubChem CID: 134211869
• Molecular Formula: C30H39FN2O5
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: 1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid
• SMILES: CC(CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)O)c(-c3ccccc3F)cc2=O)C(C)(C)C1
• InChI: InChI=1S/C30H39FN2O5/c1-20(15-21-9-5-4-6-10-21)27(35)32-14-13-30(38,29(2,3)18-32)19-33-17-24(28(36)37)23(16-26(33)34)22-11-7-8-12-25(22)31/h7-8,11-12,16-17,20-21,38H,4-6,9-10,13-15,18-19H2,1-3H3,(H,36,37)/t20?,30-/m1/s1
• InChIKey: DWCLOWIGQPDICS-DPEBFZNWSA-N
• XLogP: 4.95
• TPSA: 99.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid?

The IUPAC name of 1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid (CID 134211869) is 1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid?

The canonical SMILES for 1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid is CC(CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)O)c(-c3ccccc3F)cc2=O)C(C)(C)C1.

What is the InChIKey of 1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid?

The InChIKey is DWCLOWIGQPDICS-DPEBFZNWSA-N. The full InChI is InChI=1S/C30H39FN2O5/c1-20(15-21-9-5-4-6-10-21)27(35)32-14-13-30(38,29(2,3)18-32)19-33-17-24(28(36)37)23(16-26(33)34)22-11-7-8-12-25(22)31/h7-8,11-12,16-17,20-21,38H,4-6,9-10,13-15,18-19H2,1-3H3,(H,36,37)/t20?,30-/m1/s1.

What are the key properties of 1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid?

1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid has a molecular weight of 526.65 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 134211869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).