2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide

C19H13F6N3O3S — CID 23224453

IUPAC2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide
SMILESCS(=O)(=O)c1ccc(-n2ncc(-c3ccc(NC(=O)C(F)(F)F)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C19H13F6N3O3S/c1-32(30,31)14-8-6-13(7-9-14)28-16(18(20,21)22)15(10-26-28)11-2-4-12(5-3-11)27-17(29)19(23,24)25/h2-10H,1H3,(H,27,29)
InChIKeyLZNUZLBAXUMJHU-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.46
Rot. Bonds4

About 2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide

2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide (PubChem CID 23224453) has the molecular formula C19H13F6N3O3S and a molecular weight of 477.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide
PubChem CID23224453
Molecular FormulaC19H13F6N3O3S
Molecular Weight477.39 g/mol
Exact Mass477.06
IUPAC Name2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide
SMILESCS(=O)(=O)c1ccc(-n2ncc(-c3ccc(NC(=O)C(F)(F)F)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C19H13F6N3O3S/c1-32(30,31)14-8-6-13(7-9-14)28-16(18(20,21)22)15(10-26-28)11-2-4-12(5-3-11)27-17(29)19(23,24)25/h2-10H,1H3,(H,27,29)
InChIKeyLZNUZLBAXUMJHU-UHFFFAOYSA-N
XLogP4.46
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide (CID 23224453) is 2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide is CS(=O)(=O)c1ccc(-n2ncc(-c3ccc(NC(=O)C(F)(F)F)cc3)c2C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide?
The InChIKey is LZNUZLBAXUMJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O3S/c1-32(30,31)14-8-6-13(7-9-14)28-16(18(20,21)22)15(10-26-28)11-2-4-12(5-3-11)27-17(29)19(23,24)25/h2-10H,1H3,(H,27,29).
What are the key properties of 2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide?
2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide has a molecular weight of 477.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 23224453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).