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

C26H23F4N5OS — CID 67249106

IUPAC1-(2-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(c4ccccc4F)CC3)s2)c1
InChIInChI=1S/C26H23F4N5OS/c1-16-12-17(14-18(13-16)33-24-31-9-6-22(34-24)26(28,29)30)21-15-32-23(37-21)25(36)7-10-35(11-8-25)20-5-3-2-4-19(20)27/h2-6,9,12-15,36H,7-8,10-11H2,1H3,(H,31,33,34)
InChIKeyNMJDSXXOUUWRQI-UHFFFAOYSA-N
MW529.56 g/mol
LogP6.30
Rot. Bonds5

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

1-(2-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol (PubChem CID 67249106) has the molecular formula C26H23F4N5OS and a molecular weight of 529.56 g/mol. Its IUPAC name is 1-(2-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-(2-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
PubChem CID67249106
Molecular FormulaC26H23F4N5OS
Molecular Weight529.56 g/mol
Exact Mass529.16
IUPAC Name1-(2-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(c4ccccc4F)CC3)s2)c1
InChIInChI=1S/C26H23F4N5OS/c1-16-12-17(14-18(13-16)33-24-31-9-6-22(34-24)26(28,29)30)21-15-32-23(37-21)25(36)7-10-35(11-8-25)20-5-3-2-4-19(20)27/h2-6,9,12-15,36H,7-8,10-11H2,1H3,(H,31,33,34)
InChIKeyNMJDSXXOUUWRQI-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-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-(2-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol (CID 67249106) is 1-(2-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-(2-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-(2-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(c4ccccc4F)CC3)s2)c1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The InChIKey is NMJDSXXOUUWRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5OS/c1-16-12-17(14-18(13-16)33-24-31-9-6-22(34-24)26(28,29)30)21-15-32-23(37-21)25(36)7-10-35(11-8-25)20-5-3-2-4-19(20)27/h2-6,9,12-15,36H,7-8,10-11H2,1H3,(H,31,33,34).
What are the key properties of 1-(2-fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol?
1-(2-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-(2-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 67249106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).