1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid

C32H37FN2O4 — CID 118037888

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

1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid (PubChem CID 118037888) has the molecular formula C32H37FN2O4 and a molecular weight of 532.66 g/mol. Its IUPAC name is 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid
• PubChem CID: 118037888
• Molecular Formula: C32H37FN2O4
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.27
• IUPAC Name: 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid
• SMILES: CCc1c(C(=O)O)ccn(C2CCN(Cc3cc(C4CC4)c(-c4ccc(F)cc4)cc3OC(C)C)CC2)c1=O
• InChI: InChI=1S/C32H37FN2O4/c1-4-26-27(32(37)38)13-16-35(31(26)36)25-11-14-34(15-12-25)19-23-17-28(21-5-6-21)29(18-30(23)39-20(2)3)22-7-9-24(33)10-8-22/h7-10,13,16-18,20-21,25H,4-6,11-12,14-15,19H2,1-3H3,(H,37,38)
• InChIKey: IZDQKDLUPXTSKM-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid (CID 118037888) is 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid.

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

The canonical SMILES for 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid is CCc1c(C(=O)O)ccn(C2CCN(Cc3cc(C4CC4)c(-c4ccc(F)cc4)cc3OC(C)C)CC2)c1=O.

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

The InChIKey is IZDQKDLUPXTSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O4/c1-4-26-27(32(37)38)13-16-35(31(26)36)25-11-14-34(15-12-25)19-23-17-28(21-5-6-21)29(18-30(23)39-20(2)3)22-7-9-24(33)10-8-22/h7-10,13,16-18,20-21,25H,4-6,11-12,14-15,19H2,1-3H3,(H,37,38).

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

1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid has a molecular weight of 532.66 g/mol, XLogP of 6.42, 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-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 118037888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).