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

C27H26F3N5OS — CID 67431141

IUPAC1-(2-methylphenyl)-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(c4ccccc4C)CC3)s2)c1
InChIInChI=1S/C27H26F3N5OS/c1-17-13-19(15-20(14-17)33-25-31-10-7-23(34-25)27(28,29)30)22-16-32-24(37-22)26(36)8-11-35(12-9-26)21-6-4-3-5-18(21)2/h3-7,10,13-16,36H,8-9,11-12H2,1-2H3,(H,31,33,34)
InChIKeyCGEVCANSSPBWEH-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.47
Rot. Bonds5

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

1-(2-methylphenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol (PubChem CID 67431141) has the molecular formula C27H26F3N5OS and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
PubChem CID67431141
Molecular FormulaC27H26F3N5OS
Molecular Weight525.60 g/mol
Exact Mass525.18
IUPAC Name1-(2-methylphenyl)-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(c4ccccc4C)CC3)s2)c1
InChIInChI=1S/C27H26F3N5OS/c1-17-13-19(15-20(14-17)33-25-31-10-7-23(34-25)27(28,29)30)22-16-32-24(37-22)26(36)8-11-35(12-9-26)21-6-4-3-5-18(21)2/h3-7,10,13-16,36H,8-9,11-12H2,1-2H3,(H,31,33,34)
InChIKeyCGEVCANSSPBWEH-UHFFFAOYSA-N
XLogP6.47
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-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-(2-methylphenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol (CID 67431141) is 1-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-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(c4ccccc4C)CC3)s2)c1.
What is the InChIKey of 1-(2-methylphenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The InChIKey is CGEVCANSSPBWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5OS/c1-17-13-19(15-20(14-17)33-25-31-10-7-23(34-25)27(28,29)30)22-16-32-24(37-22)26(36)8-11-35(12-9-26)21-6-4-3-5-18(21)2/h3-7,10,13-16,36H,8-9,11-12H2,1-2H3,(H,31,33,34).
What are the key properties of 1-(2-methylphenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol?
1-(2-methylphenyl)-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 525.60 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-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 67431141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).