1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid

C31H33F3N2O4 — CID 118037906

About 1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid

1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid (PubChem CID 118037906) has the molecular formula C31H33F3N2O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is 1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid
• PubChem CID: 118037906
• Molecular Formula: C31H33F3N2O4
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.24
• IUPAC Name: 1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid
• SMILES: CCOc1c(CN2CCC(n3ccc(C(=O)O)c(CC)c3=O)CC2)cc(C2CC2)c(-c2ccc(F)cc2F)c1F
• InChI: InChI=1S/C31H33F3N2O4/c1-3-22-23(31(38)39)11-14-36(30(22)37)21-9-12-35(13-10-21)17-19-15-25(18-5-6-18)27(28(34)29(19)40-4-2)24-8-7-20(32)16-26(24)33/h7-8,11,14-16,18,21H,3-6,9-10,12-13,17H2,1-2H3,(H,38,39)
• InChIKey: UMJWQBKRVQYATR-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid?

The IUPAC name of 1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid (CID 118037906) is 1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid.

What is the SMILES notation for 1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid?

The canonical SMILES for 1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid is CCOc1c(CN2CCC(n3ccc(C(=O)O)c(CC)c3=O)CC2)cc(C2CC2)c(-c2ccc(F)cc2F)c1F.

What is the InChIKey of 1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid?

The InChIKey is UMJWQBKRVQYATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O4/c1-3-22-23(31(38)39)11-14-36(30(22)37)21-9-12-35(13-10-21)17-19-15-25(18-5-6-18)27(28(34)29(19)40-4-2)24-8-7-20(32)16-26(24)33/h7-8,11,14-16,18,21H,3-6,9-10,12-13,17H2,1-2H3,(H,38,39).

What are the key properties of 1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid?

1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid has a molecular weight of 554.61 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxy-3-fluorophenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 118037906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).