2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide

C20H17F3N2O3S — CID 24575784

IUPAC2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)c1OC
InChIInChI=1S/C20H17F3N2O3S/c1-27-16-8-4-7-15(17(16)28-2)18(26)25-19-24-11-14(29-19)10-12-5-3-6-13(9-12)20(21,22)23/h3-9,11H,10H2,1-2H3,(H,24,25,26)
InChIKeyPJUJQCGBFRGYLG-UHFFFAOYSA-N
MW422.43 g/mol
LogP5.02
Rot. Bonds6

About 2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide

2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 24575784) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID24575784
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)c1OC
InChIInChI=1S/C20H17F3N2O3S/c1-27-16-8-4-7-15(17(16)28-2)18(26)25-19-24-11-14(29-19)10-12-5-3-6-13(9-12)20(21,22)23/h3-9,11H,10H2,1-2H3,(H,24,25,26)
InChIKeyPJUJQCGBFRGYLG-UHFFFAOYSA-N
XLogP5.02
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (CID 24575784) is 2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is COc1cccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)c1OC.
What is the InChIKey of 2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is PJUJQCGBFRGYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-27-16-8-4-7-15(17(16)28-2)18(26)25-19-24-11-14(29-19)10-12-5-3-6-13(9-12)20(21,22)23/h3-9,11H,10H2,1-2H3,(H,24,25,26).
What are the key properties of 2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 422.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 24575784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).