1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one

C20H17F3N2O2S — CID 171356511

IUPAC1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one
SMILESCOc1ccc(-c2cnccc2-c2cnc(C(=O)C(C)C)s2)c(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N2O2S/c1-11(2)18(26)19-25-10-17(28-19)14-6-7-24-9-15(14)13-5-4-12(27-3)8-16(13)20(21,22)23/h4-11H,1-3H3
InChIKeyKLYBRRHNJXSSSZ-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.74
Rot. Bonds5

About 1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one

1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one (PubChem CID 171356511) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one
PubChem CID171356511
Molecular FormulaC20H17F3N2O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Name1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one
SMILESCOc1ccc(-c2cnccc2-c2cnc(C(=O)C(C)C)s2)c(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N2O2S/c1-11(2)18(26)19-25-10-17(28-19)14-6-7-24-9-15(14)13-5-4-12(27-3)8-16(13)20(21,22)23/h4-11H,1-3H3
InChIKeyKLYBRRHNJXSSSZ-UHFFFAOYSA-N
XLogP5.74
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one (CID 171356511) is 1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one is COc1ccc(-c2cnccc2-c2cnc(C(=O)C(C)C)s2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one?
The InChIKey is KLYBRRHNJXSSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c1-11(2)18(26)19-25-10-17(28-19)14-6-7-24-9-15(14)13-5-4-12(27-3)8-16(13)20(21,22)23/h4-11H,1-3H3.
What are the key properties of 1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one?
1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one has a molecular weight of 406.43 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3-thiazol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 171356511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).