2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C28H27FN4O3S — CID 77254927

IUPAC2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cnc(C3(O)CCC(C(=O)O)C(c4ccc(F)cc4)C3)s2)c1
InChIInChI=1S/C28H27FN4O3S/c1-16-11-19(13-21(12-16)33-27-30-10-8-17(2)32-27)24-15-31-26(37-24)28(36)9-7-22(25(34)35)23(14-28)18-3-5-20(29)6-4-18/h3-6,8,10-13,15,22-23,36H,7,9,14H2,1-2H3,(H,34,35)(H,30,32,33)
InChIKeyXLXBHFOMCIHKFK-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.96
Rot. Bonds6

About 2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 77254927) has the molecular formula C28H27FN4O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID77254927
Molecular FormulaC28H27FN4O3S
Molecular Weight518.61 g/mol
Exact Mass518.18
IUPAC Name2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cnc(C3(O)CCC(C(=O)O)C(c4ccc(F)cc4)C3)s2)c1
InChIInChI=1S/C28H27FN4O3S/c1-16-11-19(13-21(12-16)33-27-30-10-8-17(2)32-27)24-15-31-26(37-24)28(36)9-7-22(25(34)35)23(14-28)18-3-5-20(29)6-4-18/h3-6,8,10-13,15,22-23,36H,7,9,14H2,1-2H3,(H,34,35)(H,30,32,33)
InChIKeyXLXBHFOMCIHKFK-UHFFFAOYSA-N
XLogP5.96
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67432194
(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67258934
(1R,2S,4S)-4-[5-[3-[(4-ethylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2-methylcyclohexane-1-carboxylic acid
CID 70926506
(1R,2R,4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 67431224
(1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 67431135
(1R,2R,4R,5R)-4-hydroxy-2,5-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 70892404
(3S)-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol
CID 141308920
1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol
CID 141308931
trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 67432691
4-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]benzoic acid
CID 67429988
4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]adamantane-1,4-diol
CID 67432197
3,3-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67258192

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 77254927) is 2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C)n2)cc(-c2cnc(C3(O)CCC(C(=O)O)C(c4ccc(F)cc4)C3)s2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is XLXBHFOMCIHKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3S/c1-16-11-19(13-21(12-16)33-27-30-10-8-17(2)32-27)24-15-31-26(37-24)28(36)9-7-22(25(34)35)23(14-28)18-3-5-20(29)6-4-18/h3-6,8,10-13,15,22-23,36H,7,9,14H2,1-2H3,(H,34,35)(H,30,32,33).
What are the key properties of 2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 518.61 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-hydroxy-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 77254927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).