2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide

C21H15F3N4O2S — CID 118009455

IUPAC2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide
SMILESCc1nn(-c2nccs2)cc1-c1ccc(NC(=O)c2ccccc2OC(F)F)cc1F
InChIInChI=1S/C21H15F3N4O2S/c1-12-16(11-28(27-12)21-25-8-9-31-21)14-7-6-13(10-17(14)22)26-19(29)15-4-2-3-5-18(15)30-20(23)24/h2-11,20H,1H3,(H,26,29)
InChIKeyRUUJCUMMIBAZTL-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.30
Rot. Bonds6

About 2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide

2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide (PubChem CID 118009455) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide
PubChem CID118009455
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide
SMILESCc1nn(-c2nccs2)cc1-c1ccc(NC(=O)c2ccccc2OC(F)F)cc1F
InChIInChI=1S/C21H15F3N4O2S/c1-12-16(11-28(27-12)21-25-8-9-31-21)14-7-6-13(10-17(14)22)26-19(29)15-4-2-3-5-18(15)30-20(23)24/h2-11,20H,1H3,(H,26,29)
InChIKeyRUUJCUMMIBAZTL-UHFFFAOYSA-N
XLogP5.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[5-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]benzamide
CID 118009587
2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide
CID 118010088
N-(4-bromo-3-fluorophenyl)-2-(difluoromethoxy)benzamide
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2-(difluoromethoxy)-N-(1,3-dimethylpyrazol-4-yl)benzamide
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2-(difluoromethoxy)-N-(3-methylsulfanylphenyl)benzamide
CID 26086758
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CID 46481565
2-(difluoromethoxy)-N-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 26904916
2-fluoro-6-methyl-N-[5-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]pyrazin-2-yl]benzamide
CID 118009556
2-[[2-(difluoromethoxy)benzoyl]amino]thiophene-3-carboxylic acid
CID 29272831
2-(difluoromethoxy)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43064673
methyl 3-[[2-(difluoromethoxy)benzoyl]amino]benzoate
CID 17414154

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide?
The IUPAC name of 2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide (CID 118009455) is 2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide is Cc1nn(-c2nccs2)cc1-c1ccc(NC(=O)c2ccccc2OC(F)F)cc1F.
What is the InChIKey of 2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide?
The InChIKey is RUUJCUMMIBAZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c1-12-16(11-28(27-12)21-25-8-9-31-21)14-7-6-13(10-17(14)22)26-19(29)15-4-2-3-5-18(15)30-20(23)24/h2-11,20H,1H3,(H,26,29).
What are the key properties of 2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide?
2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide has a molecular weight of 444.44 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[3-fluoro-4-[3-methyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 118009455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).