(2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid

C33H40F3N3O2S — CID 59959044

IUPAC(2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccccc4C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C33H40F3N3O2S/c1-21(2)31(32(40)41)39-19-26(27(20-39)24-9-6-7-22(3)15-24)18-38-13-11-23(12-14-38)29-17-37-30(42-29)16-25-8-4-5-10-28(25)33(34,35)36/h4-10,15,17,21,23,26-27,31H,11-14,16,18-20H2,1-3H3,(H,40,41)/t26-,27+,31+/m0/s1
InChIKeyWBIAAVKAVSUTGK-SWFBWHSRSA-N
MW599.76 g/mol
LogP7.07
Rot. Bonds9

About (2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid

(2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 59959044) has the molecular formula C33H40F3N3O2S and a molecular weight of 599.76 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid
PubChem CID59959044
Molecular FormulaC33H40F3N3O2S
Molecular Weight599.76 g/mol
Exact Mass599.28
IUPAC Name(2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccccc4C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C33H40F3N3O2S/c1-21(2)31(32(40)41)39-19-26(27(20-39)24-9-6-7-22(3)15-24)18-38-13-11-23(12-14-38)29-17-37-30(42-29)16-25-8-4-5-10-28(25)33(34,35)36/h4-10,15,17,21,23,26-27,31H,11-14,16,18-20H2,1-3H3,(H,40,41)/t26-,27+,31+/m0/s1
InChIKeyWBIAAVKAVSUTGK-SWFBWHSRSA-N
XLogP7.07
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane
CID 158793855
3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20664533
3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20664532
(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 59959058
2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 20672546
(2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 59959101
2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 20672480
(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 516198
2-[3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 20664286
(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
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 59959235
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid (CID 59959044) is (2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid is Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccccc4C(F)(F)F)s3)CC2)c1.
What is the InChIKey of (2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is WBIAAVKAVSUTGK-SWFBWHSRSA-N. The full InChI is InChI=1S/C33H40F3N3O2S/c1-21(2)31(32(40)41)39-19-26(27(20-39)24-9-6-7-22(3)15-24)18-38-13-11-23(12-14-38)29-17-37-30(42-29)16-25-8-4-5-10-28(25)33(34,35)36/h4-10,15,17,21,23,26-27,31H,11-14,16,18-20H2,1-3H3,(H,40,41)/t26-,27+,31+/m0/s1.
What are the key properties of (2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid?
(2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 599.76 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 59959044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).