4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride

C23H33Cl2FN2O3S — CID 87664019

IUPAC4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride
SMILESCN(C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S)CCCC(=O)O.Cl.Cl
InChIInChI=1S/C23H31FN2O3S.2ClH/c1-25(12-4-7-21(27)28)13-10-17-15-26(14-11-20(17)30)22(23(29)16-8-9-16)18-5-2-3-6-19(18)24;;/h2-3,5-6,10,16,20,22,30H,4,7-9,11-15H2,1H3,(H,27,28);2*1H/b17-10-;;
InChIKeyUHXIKZZUJHAQLF-IURREUHRSA-N
MW507.50 g/mol
LogP4.42
Rot. Bonds10

About 4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride

4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride (PubChem CID 87664019) has the molecular formula C23H33Cl2FN2O3S and a molecular weight of 507.50 g/mol. Its IUPAC name is 4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride
PubChem CID87664019
Molecular FormulaC23H33Cl2FN2O3S
Molecular Weight507.50 g/mol
Exact Mass506.16
IUPAC Name4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride
SMILESCN(C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S)CCCC(=O)O.Cl.Cl
InChIInChI=1S/C23H31FN2O3S.2ClH/c1-25(12-4-7-21(27)28)13-10-17-15-26(14-11-20(17)30)22(23(29)16-8-9-16)18-5-2-3-6-19(18)24;;/h2-3,5-6,10,16,20,22,30H,4,7-9,11-15H2,1H3,(H,27,28);2*1H/b17-10-;;
InChIKeyUHXIKZZUJHAQLF-IURREUHRSA-N
XLogP4.42
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride?
The IUPAC name of 4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride (CID 87664019) is 4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride.
What is the SMILES notation for 4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride?
The canonical SMILES for 4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride is CN(C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S)CCCC(=O)O.Cl.Cl.
What is the InChIKey of 4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride?
The InChIKey is UHXIKZZUJHAQLF-IURREUHRSA-N. The full InChI is InChI=1S/C23H31FN2O3S.2ClH/c1-25(12-4-7-21(27)28)13-10-17-15-26(14-11-20(17)30)22(23(29)16-8-9-16)18-5-2-3-6-19(18)24;;/h2-3,5-6,10,16,20,22,30H,4,7-9,11-15H2,1H3,(H,27,28);2*1H/b17-10-;;.
What are the key properties of 4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride?
4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride has a molecular weight of 507.50 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride is sourced from PubChem (CID 87664019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).