1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol

C21H21F3N4O2S — CID 58456385

IUPAC1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(O)CC3)s2)c1
InChIInChI=1S/C21H21F3N4O2S/c1-12-8-13(16-11-26-18(31-16)20(30)5-2-15(29)3-6-20)10-14(9-12)27-19-25-7-4-17(28-19)21(22,23)24/h4,7-11,15,29-30H,2-3,5-6H2,1H3,(H,25,27,28)
InChIKeyLKGCRYFKFXSTSU-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.79
Rot. Bonds4

About 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol

1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol (PubChem CID 58456385) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol
PubChem CID58456385
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(O)CC3)s2)c1
InChIInChI=1S/C21H21F3N4O2S/c1-12-8-13(16-11-26-18(31-16)20(30)5-2-15(29)3-6-20)10-14(9-12)27-19-25-7-4-17(28-19)21(22,23)24/h4,7-11,15,29-30H,2-3,5-6H2,1H3,(H,25,27,28)
InChIKeyLKGCRYFKFXSTSU-UHFFFAOYSA-N
XLogP4.79
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol?
The IUPAC name of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol (CID 58456385) is 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol.
What is the SMILES notation for 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol?
The canonical SMILES for 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(O)CC3)s2)c1.
What is the InChIKey of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol?
The InChIKey is LKGCRYFKFXSTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-12-8-13(16-11-26-18(31-16)20(30)5-2-15(29)3-6-20)10-14(9-12)27-19-25-7-4-17(28-19)21(22,23)24/h4,7-11,15,29-30H,2-3,5-6H2,1H3,(H,25,27,28).
What are the key properties of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol?
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol has a molecular weight of 450.49 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol is sourced from PubChem (CID 58456385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).