1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol

C24H21F3N4O2S — CID 67430329

IUPAC1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCc1cc(Nc2nccc(OCc3ccccc3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C24H21F3N4O2S/c1-15-10-17(19-13-29-21(34-19)23(2,32)24(25,26)27)12-18(11-15)30-22-28-9-8-20(31-22)33-14-16-6-4-3-5-7-16/h3-13,32H,14H2,1-2H3,(H,28,30,31)
InChIKeyFWIRGLWQSXCTNV-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.00
Rot. Bonds7

About 1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol

1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 67430329) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
PubChem CID67430329
Molecular FormulaC24H21F3N4O2S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCc1cc(Nc2nccc(OCc3ccccc3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C24H21F3N4O2S/c1-15-10-17(19-13-29-21(34-19)23(2,32)24(25,26)27)12-18(11-15)30-22-28-9-8-20(31-22)33-14-16-6-4-3-5-7-16/h3-13,32H,14H2,1-2H3,(H,28,30,31)
InChIKeyFWIRGLWQSXCTNV-UHFFFAOYSA-N
XLogP6.00
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol (CID 67430329) is 1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol is Cc1cc(Nc2nccc(OCc3ccccc3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1.
What is the InChIKey of 1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol?
The InChIKey is FWIRGLWQSXCTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-15-10-17(19-13-29-21(34-19)23(2,32)24(25,26)27)12-18(11-15)30-22-28-9-8-20(31-22)33-14-16-6-4-3-5-7-16/h3-13,32H,14H2,1-2H3,(H,28,30,31).
What are the key properties of 1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol?
1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 486.52 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[5-[3-methyl-5-[(4-phenylmethoxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 67430329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).