3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid

C20H23FN4O4S — CID 72798345

About 3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid

3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid (PubChem CID 72798345) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid
• PubChem CID: 72798345
• Molecular Formula: C20H23FN4O4S
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.14
• IUPAC Name: 3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid
• SMILES: COC(=O)C(c1ccccc1F)N1CCC(S)C(=Cc2cn(CCC(=O)O)nn2)C1
• InChI: InChI=1S/C20H23FN4O4S/c1-29-20(28)19(15-4-2-3-5-16(15)21)24-8-6-17(30)13(11-24)10-14-12-25(23-22-14)9-7-18(26)27/h2-5,10,12,17,19,30H,6-9,11H2,1H3,(H,26,27)
• InChIKey: OCIKYUVQEFIGPE-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid?

The IUPAC name of 3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid (CID 72798345) is 3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid is COC(=O)C(c1ccccc1F)N1CCC(S)C(=Cc2cn(CCC(=O)O)nn2)C1.

What is the InChIKey of 3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid?

The InChIKey is OCIKYUVQEFIGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c1-29-20(28)19(15-4-2-3-5-16(15)21)24-8-6-17(30)13(11-24)10-14-12-25(23-22-14)9-7-18(26)27/h2-5,10,12,17,19,30H,6-9,11H2,1H3,(H,26,27).

What are the key properties of 3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid?

3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid has a molecular weight of 434.49 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 72798345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).