N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide

C21H15F5N4O — CID 146513847

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(-c2ccc(F)cc2)c(F)n1
InChIInChI=1S/C21H15F5N4O/c1-20(2,30-11-16(18(23)29-30)12-3-6-14(22)7-4-12)19(31)28-15-8-5-13(10-27)17(9-15)21(24,25)26/h3-9,11H,1-2H3,(H,28,31)
InChIKeyQTPKCZQWVNIKNV-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.09
Rot. Bonds4

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide (PubChem CID 146513847) has the molecular formula C21H15F5N4O and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide
PubChem CID146513847
Molecular FormulaC21H15F5N4O
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(-c2ccc(F)cc2)c(F)n1
InChIInChI=1S/C21H15F5N4O/c1-20(2,30-11-16(18(23)29-30)12-3-6-14(22)7-4-12)19(31)28-15-8-5-13(10-27)17(9-15)21(24,25)26/h3-9,11H,1-2H3,(H,28,31)
InChIKeyQTPKCZQWVNIKNV-UHFFFAOYSA-N
XLogP5.09
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide (CID 146513847) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(-c2ccc(F)cc2)c(F)n1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide?
The InChIKey is QTPKCZQWVNIKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N4O/c1-20(2,30-11-16(18(23)29-30)12-3-6-14(22)7-4-12)19(31)28-15-8-5-13(10-27)17(9-15)21(24,25)26/h3-9,11H,1-2H3,(H,28,31).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide has a molecular weight of 434.37 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 146513847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).