1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol

C26H23F4N5OS — CID 67430322

IUPAC1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(c4cccc(F)c4)CC3)s2)c1
InChIInChI=1S/C26H23F4N5OS/c1-16-11-17(13-19(12-16)33-24-31-8-5-22(34-24)26(28,29)30)21-15-32-23(37-21)25(36)6-9-35(10-7-25)20-4-2-3-18(27)14-20/h2-5,8,11-15,36H,6-7,9-10H2,1H3,(H,31,33,34)
InChIKeyWLEWNFURGXPLHA-UHFFFAOYSA-N
MW529.56 g/mol
LogP6.30
Rot. Bonds5

About 1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol

1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol (PubChem CID 67430322) has the molecular formula C26H23F4N5OS and a molecular weight of 529.56 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
PubChem CID67430322
Molecular FormulaC26H23F4N5OS
Molecular Weight529.56 g/mol
Exact Mass529.16
IUPAC Name1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(c4cccc(F)c4)CC3)s2)c1
InChIInChI=1S/C26H23F4N5OS/c1-16-11-17(13-19(12-16)33-24-31-8-5-22(34-24)26(28,29)30)21-15-32-23(37-21)25(36)6-9-35(10-7-25)20-4-2-3-18(27)14-20/h2-5,8,11-15,36H,6-7,9-10H2,1H3,(H,31,33,34)
InChIKeyWLEWNFURGXPLHA-UHFFFAOYSA-N
XLogP6.30
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-{4-(4-Fluoro-phenyl)-5-[2-((S)-1-phenyl-ethylamino)-pyridin-4-yl]-thiazol-2-yl}-1-methyl-piperidin-4-ol
CID 44345639
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-5-yl)methanol
CID 11324412
(2-(2-(3-Methyl-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44589517
N-(3,5-dimethylphenyl)-4-(5-methylthiazol-2-yl)pyrimidin-2-amine
CID 44590204
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44590205
2-(4-Methyl-2-(2-(3-methyl-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-5-yl)ethanol
CID 44593469
N-[3-[5-(2-aminopyrimidin-4-yl)-2-piperidin-3-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 156441743
4-[1-Hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70983143
4-[1-Hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 71023400
trans-4-{(1S)-1-hydroxy-1-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]ethyl}cyclohexanecarboxylic acid
CID 71023405
US9290490, Example 18
CID 71023408
US9290490, Example 17
CID 71023426

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The IUPAC name of 1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol (CID 67430322) is 1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The canonical SMILES for 1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(c4cccc(F)c4)CC3)s2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The InChIKey is WLEWNFURGXPLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5OS/c1-16-11-17(13-19(12-16)33-24-31-8-5-22(34-24)26(28,29)30)21-15-32-23(37-21)25(36)6-9-35(10-7-25)20-4-2-3-18(27)14-20/h2-5,8,11-15,36H,6-7,9-10H2,1H3,(H,31,33,34).
What are the key properties of 1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol?
1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol has a molecular weight of 529.56 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol is sourced from PubChem (CID 67430322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).