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

C18H19F3N4O2S — CID 141308903

IUPAC3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(C2=CN(CC(O)CO)CS2)c1
InChIInChI=1S/C18H19F3N4O2S/c1-11-4-12(15-8-25(10-28-15)7-14(27)9-26)6-13(5-11)23-17-22-3-2-16(24-17)18(19,20)21/h2-6,8,14,26-27H,7,9-10H2,1H3,(H,22,23,24)
InChIKeySGVIKVPIHMELGV-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.21
Rot. Bonds6

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

3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol (PubChem CID 141308903) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol
PubChem CID141308903
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(C2=CN(CC(O)CO)CS2)c1
InChIInChI=1S/C18H19F3N4O2S/c1-11-4-12(15-8-25(10-28-15)7-14(27)9-26)6-13(5-11)23-17-22-3-2-16(24-17)18(19,20)21/h2-6,8,14,26-27H,7,9-10H2,1H3,(H,22,23,24)
InChIKeySGVIKVPIHMELGV-UHFFFAOYSA-N
XLogP3.21
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
CID 67432944
(2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol
CID 67432848
2-[methyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
CID 70926396
2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 123679518
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145
1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol
CID 118092575
N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol
CID 67432225
(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 72706482
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethanol
CID 118093033
(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile
CID 118324659
N-[3-[2-(aminomethyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67433789

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol?
The IUPAC name of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol (CID 141308903) is 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol.
What is the SMILES notation for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol?
The canonical SMILES for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(C2=CN(CC(O)CO)CS2)c1.
What is the InChIKey of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol?
The InChIKey is SGVIKVPIHMELGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c1-11-4-12(15-8-25(10-28-15)7-14(27)9-26)6-13(5-11)23-17-22-3-2-16(24-17)18(19,20)21/h2-6,8,14,26-27H,7,9-10H2,1H3,(H,22,23,24).
What are the key properties of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol?
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol has a molecular weight of 412.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2H-1,3-thiazol-3-yl]propane-1,2-diol is sourced from PubChem (CID 141308903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).