N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide

C20H15F6N3O — CID 54596275

IUPACN-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc(C)c(F)c2F)cc1F
InChIInChI=1S/C20H15F6N3O/c1-3-29-15(9-16(28-29)20(24,25)26)12-6-5-11(8-13(12)21)19(30)27-14-7-4-10(2)17(22)18(14)23/h4-9H,3H2,1-2H3,(H,27,30)
InChIKeyITNNVZLYQXGQIC-UHFFFAOYSA-N
MW427.35 g/mol
LogP5.57
Rot. Bonds4

About N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide

N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide (PubChem CID 54596275) has the molecular formula C20H15F6N3O and a molecular weight of 427.35 g/mol. Its IUPAC name is N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide
PubChem CID54596275
Molecular FormulaC20H15F6N3O
Molecular Weight427.35 g/mol
Exact Mass427.11
IUPAC NameN-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc(C)c(F)c2F)cc1F
InChIInChI=1S/C20H15F6N3O/c1-3-29-15(9-16(28-29)20(24,25)26)12-6-5-11(8-13(12)21)19(30)27-14-7-4-10(2)17(22)18(14)23/h4-9H,3H2,1-2H3,(H,27,30)
InChIKeyITNNVZLYQXGQIC-UHFFFAOYSA-N
XLogP5.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide?
The IUPAC name of N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide (CID 54596275) is N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide.
What is the SMILES notation for N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide?
The canonical SMILES for N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide is CCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc(C)c(F)c2F)cc1F.
What is the InChIKey of N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide?
The InChIKey is ITNNVZLYQXGQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O/c1-3-29-15(9-16(28-29)20(24,25)26)12-6-5-11(8-13(12)21)19(30)27-14-7-4-10(2)17(22)18(14)23/h4-9H,3H2,1-2H3,(H,27,30).
What are the key properties of N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide?
N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide has a molecular weight of 427.35 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluoro-4-methylphenyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluorobenzamide is sourced from PubChem (CID 54596275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).