N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide

C20H16F5N3O3S — CID 11113777

IUPACN-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide
SMILESCCCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C20H16F5N3O3S/c1-2-3-19(29)27-32(30,31)14-8-9-16(15(22)10-14)28-17(11-18(26-28)20(23,24)25)12-4-6-13(21)7-5-12/h4-11H,2-3H2,1H3,(H,27,29)
InChIKeyPDAGNOKNVIMIHE-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.44
Rot. Bonds6

About N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide

N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide (PubChem CID 11113777) has the molecular formula C20H16F5N3O3S and a molecular weight of 473.42 g/mol. Its IUPAC name is N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide
PubChem CID11113777
Molecular FormulaC20H16F5N3O3S
Molecular Weight473.42 g/mol
Exact Mass473.08
IUPAC NameN-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide
SMILESCCCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C20H16F5N3O3S/c1-2-3-19(29)27-32(30,31)14-8-9-16(15(22)10-14)28-17(11-18(26-28)20(23,24)25)12-4-6-13(21)7-5-12/h4-11H,2-3H2,1H3,(H,27,29)
InChIKeyPDAGNOKNVIMIHE-UHFFFAOYSA-N
XLogP4.44
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

sodium [3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-propanoylazanide
CID 11812853
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
CID 10094605
3-fluoro-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10894617
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide
CID 10389876
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
N-[4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
CID 10524951
1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 22747151
ethyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]propanoate
CID 166668002
methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate
CID 54166249
4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58612402
[3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58612406
1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656654

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide?
The IUPAC name of N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide (CID 11113777) is N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide.
What is the SMILES notation for N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide?
The canonical SMILES for N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide is CCCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide?
The InChIKey is PDAGNOKNVIMIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O3S/c1-2-3-19(29)27-32(30,31)14-8-9-16(15(22)10-14)28-17(11-18(26-28)20(23,24)25)12-4-6-13(21)7-5-12/h4-11H,2-3H2,1H3,(H,27,29).
What are the key properties of N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide?
N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide has a molecular weight of 473.42 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanamide is sourced from PubChem (CID 11113777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).