[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate

C20H18ClF3N4O4S — CID 158875719

IUPAC[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate
SMILESC[C@@H]([NH3+])c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.O=C([O-])[C@@H](O)c1ccccc1
InChIInChI=1S/C12H10ClF3N4OS.C8H8O3/c1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;9-7(8(10)11)6-4-2-1-3-5-6/h2-5H,17H2,1H3,(H,18,20,21);1-5,7,9H,(H,10,11)/t5-;7-/m10/s1
InChIKeyJCKFLGNTDWGZQP-YIMBPNLHSA-N
MW502.90 g/mol
LogP2.24
Rot. Bonds5

About [(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate

[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate (PubChem CID 158875719) has the molecular formula C20H18ClF3N4O4S and a molecular weight of 502.90 g/mol. Its IUPAC name is [(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate
PubChem CID158875719
Molecular FormulaC20H18ClF3N4O4S
Molecular Weight502.90 g/mol
Exact Mass502.07
IUPAC Name[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate
SMILESC[C@@H]([NH3+])c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.O=C([O-])[C@@H](O)c1ccccc1
InChIInChI=1S/C12H10ClF3N4OS.C8H8O3/c1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;9-7(8(10)11)6-4-2-1-3-5-6/h2-5H,17H2,1H3,(H,18,20,21);1-5,7,9H,(H,10,11)/t5-;7-/m10/s1
InChIKeyJCKFLGNTDWGZQP-YIMBPNLHSA-N
XLogP2.24
TPSA142.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Benzyl (1-(5-((5-chloro-4-(trifluoromethyl)pyridin-2-yl)carbamoyl)thiazol-2-yl)ethyl)carbamate
CID 57537797
benzyl N-[2-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]propan-2-yl]carbamate
CID 57538083
benzyl N-[[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 57538258
Tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate
CID 129091314
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[hydroxy-[6-(3-hydroxypropyl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 132032854
[[2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carbonyl]-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino] (2S)-2-hydroxy-2-phenylacetate
CID 141706887
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1S)-1-[2-[hydroxy(phenyl)methyl]hydrazinyl]ethyl]-1,3-thiazole-5-carboxamide
CID 146536320
2-acetyl-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;tris(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);(2S)-2-hydroxy-2-phenylacetate
CID 157376920
1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylazanium;(2S)-2-hydroxy-2-phenylacetate
CID 158875720
2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[(1R)-1-(benzhydrylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-(N-benzhydryl-C-methylcarbonimidoyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;dichloromethane;(2S)-2-hydroxy-2-phenylacetic acid
CID 159791174
bis(2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide);2-[(1R)-1-(benzhydrylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid
CID 160394121
[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate
CID 160730320

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate (CID 158875719) is [(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate is C[C@@H]([NH3+])c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.O=C([O-])[C@@H](O)c1ccccc1.
What is the InChIKey of [(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate?
The InChIKey is JCKFLGNTDWGZQP-YIMBPNLHSA-N. The full InChI is InChI=1S/C12H10ClF3N4OS.C8H8O3/c1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;9-7(8(10)11)6-4-2-1-3-5-6/h2-5H,17H2,1H3,(H,18,20,21);1-5,7,9H,(H,10,11)/t5-;7-/m10/s1.
What are the key properties of [(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate?
[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate has a molecular weight of 502.90 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]azanium;(2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 158875719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).