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

C22H26FN3O4S — CID 87566617

IUPAC4-[4-[(Z)-[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\c2cnn(CCCC(=O)O)c2)C1
InChIInChI=1S/C22H26FN3O4S/c1-30-22(29)21(17-5-2-3-6-18(17)23)25-10-8-19(31)16(14-25)11-15-12-24-26(13-15)9-4-7-20(27)28/h2-3,5-6,11-13,19,21,31H,4,7-10,14H2,1H3,(H,27,28)/b16-11-
InChIKeyXWZGUXLUWPVTQL-WJDWOHSUSA-N
MW447.53 g/mol
LogP3.19
Rot. Bonds8

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

4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid (PubChem CID 87566617) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid
PubChem CID87566617
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name4-[4-[(Z)-[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\c2cnn(CCCC(=O)O)c2)C1
InChIInChI=1S/C22H26FN3O4S/c1-30-22(29)21(17-5-2-3-6-18(17)23)25-10-8-19(31)16(14-25)11-15-12-24-26(13-15)9-4-7-20(27)28/h2-3,5-6,11-13,19,21,31H,4,7-10,14H2,1H3,(H,27,28)/b16-11-
InChIKeyXWZGUXLUWPVTQL-WJDWOHSUSA-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-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid (CID 87566617) is 4-[4-[(Z)-[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-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[(Z)-[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\c2cnn(CCCC(=O)O)c2)C1.
What is the InChIKey of 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid?
The InChIKey is XWZGUXLUWPVTQL-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-30-22(29)21(17-5-2-3-6-18(17)23)25-10-8-19(31)16(14-25)11-15-12-24-26(13-15)9-4-7-20(27)28/h2-3,5-6,11-13,19,21,31H,4,7-10,14H2,1H3,(H,27,28)/b16-11-.
What are the key properties of 4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid?
4-[4-[(Z)-[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-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 87566617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).