3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide

C21H17F4N3O3S — CID 167511981

IUPAC3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccccc1Nc1ncc(S(C)(=O)=O)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O3S/c1-12-5-3-4-6-17(12)27-19-18(10-16(11-26-19)32(2,30)31)28-20(29)13-7-14(21(23,24)25)9-15(22)8-13/h3-11H,1-2H3,(H,26,27)(H,28,29)
InChIKeyIDGRXBZVBRYMDR-UHFFFAOYSA-N
MW467.44 g/mol
LogP4.95
Rot. Bonds5

About 3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide

3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide (PubChem CID 167511981) has the molecular formula C21H17F4N3O3S and a molecular weight of 467.44 g/mol. Its IUPAC name is 3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide
PubChem CID167511981
Molecular FormulaC21H17F4N3O3S
Molecular Weight467.44 g/mol
Exact Mass467.09
IUPAC Name3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccccc1Nc1ncc(S(C)(=O)=O)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O3S/c1-12-5-3-4-6-17(12)27-19-18(10-16(11-26-19)32(2,30)31)28-20(29)13-7-14(21(23,24)25)9-15(22)8-13/h3-11H,1-2H3,(H,26,27)(H,28,29)
InChIKeyIDGRXBZVBRYMDR-UHFFFAOYSA-N
XLogP4.95
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide (CID 167511981) is 3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide is Cc1ccccc1Nc1ncc(S(C)(=O)=O)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The InChIKey is IDGRXBZVBRYMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O3S/c1-12-5-3-4-6-17(12)27-19-18(10-16(11-26-19)32(2,30)31)28-20(29)13-7-14(21(23,24)25)9-15(22)8-13/h3-11H,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide?
3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide has a molecular weight of 467.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(2-methylanilino)-5-methylsulfonyl-3-pyridinyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 167511981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).