ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate

C23H28FN3O4S — CID 91296521

IUPACethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc(C=C2CN(C(C(=O)OC)c3ccccc3F)CC[C@H]2S)n1
InChIInChI=1S/C23H28FN3O4S/c1-3-31-21(28)10-13-27-12-8-17(25-27)14-16-15-26(11-9-20(16)32)22(23(29)30-2)18-6-4-5-7-19(18)24/h4-8,12,14,20,22,32H,3,9-11,13,15H2,1-2H3/t20-,22?/m1/s1
InChIKeyLPUYGHQZRTZSFI-PSDZMVHGSA-N
MW461.56 g/mol
LogP3.28
Rot. Bonds8

About ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate

ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate (PubChem CID 91296521) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
PubChem CID91296521
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Nameethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc(C=C2CN(C(C(=O)OC)c3ccccc3F)CC[C@H]2S)n1
InChIInChI=1S/C23H28FN3O4S/c1-3-31-21(28)10-13-27-12-8-17(25-27)14-16-15-26(11-9-20(16)32)22(23(29)30-2)18-6-4-5-7-19(18)24/h4-8,12,14,20,22,32H,3,9-11,13,15H2,1-2H3/t20-,22?/m1/s1
InChIKeyLPUYGHQZRTZSFI-PSDZMVHGSA-N
XLogP3.28
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 90831443
ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 91490658
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
CID 87567244
3-[3-[(Z)-[(4S)-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid
CID 87565828
ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565714
ethyl 3-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride
CID 87568194
3-[4-[[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid
CID 72798345
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
CID 23139233
ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate
CID 74020474
2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride
CID 74020221
4-[4-[(Z)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid
CID 87566617
2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride
CID 23138939

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate (CID 91296521) is ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate is CCOC(=O)CCn1ccc(C=C2CN(C(C(=O)OC)c3ccccc3F)CC[C@H]2S)n1.
What is the InChIKey of ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?
The InChIKey is LPUYGHQZRTZSFI-PSDZMVHGSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-3-31-21(28)10-13-27-12-8-17(25-27)14-16-15-26(11-9-20(16)32)22(23(29)30-2)18-6-4-5-7-19(18)24/h4-8,12,14,20,22,32H,3,9-11,13,15H2,1-2H3/t20-,22?/m1/s1.
What are the key properties of ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?
ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate has a molecular weight of 461.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 91296521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).