4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid

C25H29FN4O4S — CID 90891663

About 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid

4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid (PubChem CID 90891663) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid
• PubChem CID: 90891663
• Molecular Formula: C25H29FN4O4S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.19
• IUPAC Name: 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid
• SMILES: CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1cn(CCCC(=O)O)nn1
• InChI: InChI=1S/C25H29FN4O4S/c1-16(31)35-22-10-12-29(24(25(34)17-8-9-17)20-5-2-3-6-21(20)26)14-18(22)13-19-15-30(28-27-19)11-4-7-23(32)33/h2-3,5-6,13,15,17,22,24H,4,7-12,14H2,1H3,(H,32,33)
• InChIKey: AYKUYHKGXCXZNA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid?

The IUPAC name of 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid (CID 90891663) is 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid.

What is the SMILES notation for 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid?

The canonical SMILES for 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1cn(CCCC(=O)O)nn1.

What is the InChIKey of 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid?

The InChIKey is AYKUYHKGXCXZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-16(31)35-22-10-12-29(24(25(34)17-8-9-17)20-5-2-3-6-21(20)26)14-18(22)13-19-15-30(28-27-19)11-4-7-23(32)33/h2-3,5-6,13,15,17,22,24H,4,7-12,14H2,1H3,(H,32,33).

What are the key properties of 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid?

4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid has a molecular weight of 500.60 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid is sourced from PubChem (CID 90891663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).