2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide

C18H11F6N3O — CID 90393863

IUPAC2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2ccc(F)cc2F)cc1F
InChIInChI=1S/C18H11F6N3O/c1-27-15(8-16(26-27)18(22,23)24)11-5-3-10(7-14(11)21)25-17(28)12-4-2-9(19)6-13(12)20/h2-8H,1H3,(H,25,28)
InChIKeyPSGQVWNBSBAKMZ-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.78
Rot. Bonds3

About 2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide

2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide (PubChem CID 90393863) has the molecular formula C18H11F6N3O and a molecular weight of 399.29 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
PubChem CID90393863
Molecular FormulaC18H11F6N3O
Molecular Weight399.29 g/mol
Exact Mass399.08
IUPAC Name2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2ccc(F)cc2F)cc1F
InChIInChI=1S/C18H11F6N3O/c1-27-15(8-16(26-27)18(22,23)24)11-5-3-10(7-14(11)21)25-17(28)12-4-2-9(19)6-13(12)20/h2-8H,1H3,(H,25,28)
InChIKeyPSGQVWNBSBAKMZ-UHFFFAOYSA-N
XLogP4.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide (CID 90393863) is 2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide is Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2ccc(F)cc2F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide?
The InChIKey is PSGQVWNBSBAKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O/c1-27-15(8-16(26-27)18(22,23)24)11-5-3-10(7-14(11)21)25-17(28)12-4-2-9(19)6-13(12)20/h2-8H,1H3,(H,25,28).
What are the key properties of 2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide?
2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide has a molecular weight of 399.29 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 90393863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).