2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide

C21H12F5N3O2S — CID 24765678

IUPAC2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1ncoc1-c1nc(NC(=O)c2c(F)cccc2F)sc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H12F5N3O2S/c1-10-17(31-9-27-10)16-18(11-4-2-5-12(8-11)21(24,25)26)32-20(28-16)29-19(30)15-13(22)6-3-7-14(15)23/h2-9H,1H3,(H,28,29,30)
InChIKeyWPRGCUQVYAGDOT-UHFFFAOYSA-N
MW465.40 g/mol
LogP6.32
Rot. Bonds4

About 2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide

2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 24765678) has the molecular formula C21H12F5N3O2S and a molecular weight of 465.40 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
PubChem CID24765678
Molecular FormulaC21H12F5N3O2S
Molecular Weight465.40 g/mol
Exact Mass465.06
IUPAC Name2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1ncoc1-c1nc(NC(=O)c2c(F)cccc2F)sc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H12F5N3O2S/c1-10-17(31-9-27-10)16-18(11-4-2-5-12(8-11)21(24,25)26)32-20(28-16)29-19(30)15-13(22)6-3-7-14(15)23/h2-9H,1H3,(H,28,29,30)
InChIKeyWPRGCUQVYAGDOT-UHFFFAOYSA-N
XLogP6.32
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide (CID 24765678) is 2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide is Cc1ncoc1-c1nc(NC(=O)c2c(F)cccc2F)sc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is WPRGCUQVYAGDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F5N3O2S/c1-10-17(31-9-27-10)16-18(11-4-2-5-12(8-11)21(24,25)26)32-20(28-16)29-19(30)15-13(22)6-3-7-14(15)23/h2-9H,1H3,(H,28,29,30).
What are the key properties of 2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 465.40 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 24765678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).