4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid

C22H26FN3O4S — CID 11430778

IUPAC4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid
SMILESCOC(=O)C(c1ccccc1F)N1CCC(S)/C(=C/c2ccnn2CCCC(=O)O)C1
InChIInChI=1S/C22H26FN3O4S/c1-30-22(29)21(17-5-2-3-6-18(17)23)25-12-9-19(31)15(14-25)13-16-8-10-24-26(16)11-4-7-20(27)28/h2-3,5-6,8,10,13,19,21,31H,4,7,9,11-12,14H2,1H3,(H,27,28)/b15-13+
InChIKeyVIDBQKXXNOAHLA-FYWRMAATSA-N
MW447.53 g/mol
LogP3.19
Rot. Bonds8

About 4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid

4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid (PubChem CID 11430778) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid
PubChem CID11430778
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid
SMILESCOC(=O)C(c1ccccc1F)N1CCC(S)/C(=C/c2ccnn2CCCC(=O)O)C1
InChIInChI=1S/C22H26FN3O4S/c1-30-22(29)21(17-5-2-3-6-18(17)23)25-12-9-19(31)15(14-25)13-16-8-10-24-26(16)11-4-7-20(27)28/h2-3,5-6,8,10,13,19,21,31H,4,7,9,11-12,14H2,1H3,(H,27,28)/b15-13+
InChIKeyVIDBQKXXNOAHLA-FYWRMAATSA-N
XLogP3.19
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid (CID 11430778) is 4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid is COC(=O)C(c1ccccc1F)N1CCC(S)/C(=C/c2ccnn2CCCC(=O)O)C1.
What is the InChIKey of 4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid?
The InChIKey is VIDBQKXXNOAHLA-FYWRMAATSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-30-22(29)21(17-5-2-3-6-18(17)23)25-12-9-19(31)15(14-25)13-16-8-10-24-26(16)11-4-7-20(27)28/h2-3,5-6,8,10,13,19,21,31H,4,7,9,11-12,14H2,1H3,(H,27,28)/b15-13+.
What are the key properties of 4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid?
4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid has a molecular weight of 447.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 11430778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).