(2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid

C35H42ClFN2O2S — CID 70157565

IUPAC(2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid
SMILESCCc1nc(Cc2ccc(Cl)cc2)sc1C1CCN(CC2CC([C@H](CC3CC3)C(=O)O)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C35H42ClFN2O2S/c1-2-32-34(42-33(38-32)17-23-8-10-28(36)11-9-23)24-12-14-39(15-13-24)21-27-18-26(31(35(40)41)16-22-6-7-22)20-30(27)25-4-3-5-29(37)19-25/h3-5,8-11,19,22,24,26-27,30-31H,2,6-7,12-18,20-21H2,1H3,(H,40,41)/t26?,27?,30?,31-/m0/s1
InChIKeyUFQFMIYVKGDOFM-MDLIYABRSA-N
MW609.25 g/mol
LogP8.58
Rot. Bonds11

About (2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid

(2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid (PubChem CID 70157565) has the molecular formula C35H42ClFN2O2S and a molecular weight of 609.25 g/mol. Its IUPAC name is (2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid
PubChem CID70157565
Molecular FormulaC35H42ClFN2O2S
Molecular Weight609.25 g/mol
Exact Mass608.26
IUPAC Name(2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid
SMILESCCc1nc(Cc2ccc(Cl)cc2)sc1C1CCN(CC2CC([C@H](CC3CC3)C(=O)O)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C35H42ClFN2O2S/c1-2-32-34(42-33(38-32)17-23-8-10-28(36)11-9-23)24-12-14-39(15-13-24)21-27-18-26(31(35(40)41)16-22-6-7-22)20-30(27)25-4-3-5-29(37)19-25/h3-5,8-11,19,22,24,26-27,30-31H,2,6-7,12-18,20-21H2,1H3,(H,40,41)/t26?,27?,30?,31-/m0/s1
InChIKeyUFQFMIYVKGDOFM-MDLIYABRSA-N
XLogP8.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.25
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

(2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride
CID 70262188
(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076713
(2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 173184549
3-cyclopropyl-2-[(4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid
CID 142033756
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59959207
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 44565853
(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59880131
[(1R,3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride
CID 18686154
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59959239
2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 160677979
(2S)-3-cyclobutyl-2-[(4S)-3-[[4-(7-ethylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 135707713
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 5481119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid (CID 70157565) is (2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid is CCc1nc(Cc2ccc(Cl)cc2)sc1C1CCN(CC2CC([C@H](CC3CC3)C(=O)O)CC2c2cccc(F)c2)CC1.
What is the InChIKey of (2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid?
The InChIKey is UFQFMIYVKGDOFM-MDLIYABRSA-N. The full InChI is InChI=1S/C35H42ClFN2O2S/c1-2-32-34(42-33(38-32)17-23-8-10-28(36)11-9-23)24-12-14-39(15-13-24)21-27-18-26(31(35(40)41)16-22-6-7-22)20-30(27)25-4-3-5-29(37)19-25/h3-5,8-11,19,22,24,26-27,30-31H,2,6-7,12-18,20-21H2,1H3,(H,40,41)/t26?,27?,30?,31-/m0/s1.
What are the key properties of (2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid?
(2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid has a molecular weight of 609.25 g/mol, XLogP of 8.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 70157565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).