4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid

C22H19F3N4O2S — CID 67432322

IUPAC4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3=CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C22H19F3N4O2S/c1-12-8-15(10-16(9-12)28-21-26-7-6-18(29-21)22(23,24)25)17-11-27-19(32-17)13-2-4-14(5-3-13)20(30)31/h2,6-11,14H,3-5H2,1H3,(H,30,31)(H,26,28,29)
InChIKeyWSUIEZXOCMLXHO-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.94
Rot. Bonds5

About 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid

4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 67432322) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID67432322
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC Name4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3=CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C22H19F3N4O2S/c1-12-8-15(10-16(9-12)28-21-26-7-6-18(29-21)22(23,24)25)17-11-27-19(32-17)13-2-4-14(5-3-13)20(30)31/h2,6-11,14H,3-5H2,1H3,(H,30,31)(H,26,28,29)
InChIKeyWSUIEZXOCMLXHO-UHFFFAOYSA-N
XLogP5.94
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]cyclohexanecarboxylic acid
CID 53251506
Syk-IN-3
CID 53251189
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-5-yl)methanol
CID 11324412
N-(3,5-dimethylphenyl)-4-(5-methylthiazol-2-yl)pyrimidin-2-amine
CID 44590204
2-(4-Methyl-2-(2-(3-methyl-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-5-yl)ethanol
CID 44593469
2-(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)-4-methylthiazol-5-yl)ethanol
CID 44593470
4-[[6-(1,3-Thiazol-5-yl)quinazolin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 118736864
US8759366, (1S,4R)-4-{5-[3-({4-[(1S)-1-fluoroethyl]pyrimidin-2-yl}amino)-5-methylphenyl]-1,3-thiazol-2-yl}-4-hydroxy-2,2-dimethylcyclohexanecarboxylic acid
CID 53235507
US8759366, (1S,4R)-4-[5-(3-cyclopropyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexanecarboxylic acid
CID 53251188
(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide
CID 53251505
US8759366, (1S,4R)-4-{5-[3-({4-[(1R)-1-fluoroethyl]pyrimidin-2-yl}amino)-5-methylphenyl]-1,3-thiazol-2-yl}-4-hydroxy-2,2-dimethylcyclohexanecarboxylic acid
CID 53252292
US8759366, cis-4-hydroxy-4-(5-{3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl}-1,3-thiazol-2-yl)cyclohexanecarboxylic acid
CID 67249902

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid (CID 67432322) is 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3=CCC(C(=O)O)CC3)s2)c1.
What is the InChIKey of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WSUIEZXOCMLXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c1-12-8-15(10-16(9-12)28-21-26-7-6-18(29-21)22(23,24)25)17-11-27-19(32-17)13-2-4-14(5-3-13)20(30)31/h2,6-11,14H,3-5H2,1H3,(H,30,31)(H,26,28,29).
What are the key properties of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid?
4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 460.48 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 67432322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).