4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide

C23H22F3N3O4S — CID 25261118

IUPAC4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(C)(=O)=O)c2)c(Oc2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H22F3N3O4S/c1-22(2,3)14-8-9-17(21(30)28-15-11-16(13-27-12-15)34(4,31)32)18(10-14)33-20-7-5-6-19(29-20)23(24,25)26/h5-13H,1-4H3,(H,28,30)
InChIKeyNHIJZGLRIABZIE-UHFFFAOYSA-N
MW493.51 g/mol
LogP5.24
Rot. Bonds5

About 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide

4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide (PubChem CID 25261118) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
PubChem CID25261118
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(C)(=O)=O)c2)c(Oc2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H22F3N3O4S/c1-22(2,3)14-8-9-17(21(30)28-15-11-16(13-27-12-15)34(4,31)32)18(10-14)33-20-7-5-6-19(29-20)23(24,25)26/h5-13H,1-4H3,(H,28,30)
InChIKeyNHIJZGLRIABZIE-UHFFFAOYSA-N
XLogP5.24
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
The IUPAC name of 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide (CID 25261118) is 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide.
What is the SMILES notation for 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
The canonical SMILES for 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cncc(S(C)(=O)=O)c2)c(Oc2cccc(C(F)(F)F)n2)c1.
What is the InChIKey of 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
The InChIKey is NHIJZGLRIABZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-22(2,3)14-8-9-17(21(30)28-15-11-16(13-27-12-15)34(4,31)32)18(10-14)33-20-7-5-6-19(29-20)23(24,25)26/h5-13H,1-4H3,(H,28,30).
What are the key properties of 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide has a molecular weight of 493.51 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 25261118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).