N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide

C21H20F3N3O3S — CID 3498491

IUPACN-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)n1cc(-c2ccc(S(C)(=O)=O)cc2NC(=O)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C21H20F3N3O3S/c1-13(2)27-12-15(11-25-27)18-8-7-17(31(3,29)30)10-19(18)26-20(28)14-5-4-6-16(9-14)21(22,23)24/h4-13H,1-3H3,(H,26,28)
InChIKeyRWPJDTZXVBCZID-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.81
Rot. Bonds5

About N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 3498491) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID3498491
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC NameN-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)n1cc(-c2ccc(S(C)(=O)=O)cc2NC(=O)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C21H20F3N3O3S/c1-13(2)27-12-15(11-25-27)18-8-7-17(31(3,29)30)10-19(18)26-20(28)14-5-4-6-16(9-14)21(22,23)24/h4-13H,1-3H3,(H,26,28)
InChIKeyRWPJDTZXVBCZID-UHFFFAOYSA-N
XLogP4.81
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 3498491) is N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide is CC(C)n1cc(-c2ccc(S(C)(=O)=O)cc2NC(=O)c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RWPJDTZXVBCZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-13(2)27-12-15(11-25-27)18-8-7-17(31(3,29)30)10-19(18)26-20(28)14-5-4-6-16(9-14)21(22,23)24/h4-13H,1-3H3,(H,26,28).
What are the key properties of N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 451.47 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3498491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).