(2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride

C36H49Cl3F4N4O4S — CID 173185263

IUPAC(2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
SMILESCCn1nc(Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1C1CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C36H46F4N4O4S.3ClH/c1-5-44-33(20-29(41-44)17-24-9-11-31(12-10-24)49(47,48)36(38,39)40)25-13-15-43(16-14-25)22-27-19-30(42(4)34(23(2)3)35(45)46)21-32(27)26-7-6-8-28(37)18-26;;;/h6-12,18,20,23,25,27,30,32,34H,5,13-17,19,21-22H2,1-4H3,(H,45,46);3*1H/t27?,30?,32?,34-;;;/m1.../s1
InChIKeyPRMLDZOCVFTFFP-JEFWAQCSSA-N
MW816.23 g/mol
LogP7.97
Rot. Bonds12

About (2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride

(2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride (PubChem CID 173185263) has the molecular formula C36H49Cl3F4N4O4S and a molecular weight of 816.23 g/mol. Its IUPAC name is (2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride.

Molecular Properties

Compound Name(2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
PubChem CID173185263
Molecular FormulaC36H49Cl3F4N4O4S
Molecular Weight816.23 g/mol
Exact Mass814.25
IUPAC Name(2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
SMILESCCn1nc(Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1C1CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C36H46F4N4O4S.3ClH/c1-5-44-33(20-29(41-44)17-24-9-11-31(12-10-24)49(47,48)36(38,39)40)25-13-15-43(16-14-25)22-27-19-30(42(4)34(23(2)3)35(45)46)21-32(27)26-7-6-8-28(37)18-26;;;/h6-12,18,20,23,25,27,30,32,34H,5,13-17,19,21-22H2,1-4H3,(H,45,46);3*1H/t27?,30?,32?,34-;;;/m1.../s1
InChIKeyPRMLDZOCVFTFFP-JEFWAQCSSA-N
XLogP7.97
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.23
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride with MolForge

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Related Compounds

(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
(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59880129
(2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173184507
(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076711
(2R,3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid
CID 59076726
(2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076706
(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride
CID 21136059
4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid
CID 142033452
(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-[(3S,4S)-3-[[4-[3-[[4-(benzenesulfonyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 516304
4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid
CID 142033394
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride?
The IUPAC name of (2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride (CID 173185263) is (2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride.
What is the SMILES notation for (2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride?
The canonical SMILES for (2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride is CCn1nc(Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1C1CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of (2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride?
The InChIKey is PRMLDZOCVFTFFP-JEFWAQCSSA-N. The full InChI is InChI=1S/C36H46F4N4O4S.3ClH/c1-5-44-33(20-29(41-44)17-24-9-11-31(12-10-24)49(47,48)36(38,39)40)25-13-15-43(16-14-25)22-27-19-30(42(4)34(23(2)3)35(45)46)21-32(27)26-7-6-8-28(37)18-26;;;/h6-12,18,20,23,25,27,30,32,34H,5,13-17,19,21-22H2,1-4H3,(H,45,46);3*1H/t27?,30?,32?,34-;;;/m1.../s1.
What are the key properties of (2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride?
(2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride has a molecular weight of 816.23 g/mol, XLogP of 7.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride is sourced from PubChem (CID 173185263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).