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

C23H24F3N3O4S — CID 160592331

IUPAC4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide;molecular hydrogen
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(C)(=O)=O)c2)c(Oc2ccc(C(F)(F)F)nc2)c1.[H][H]
InChIInChI=1S/C23H22F3N3O4S.H2/c1-22(2,3)14-5-7-18(21(30)29-15-10-17(13-27-11-15)34(4,31)32)19(9-14)33-16-6-8-20(28-12-16)23(24,25)26;/h5-13H,1-4H3,(H,29,30);1H
InChIKeyRDERDHXZPIDMNI-UHFFFAOYSA-N
MW495.52 g/mol
LogP5.49
Rot. Bonds5

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

4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide;molecular hydrogen (PubChem CID 160592331) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide;molecular hydrogen.

Molecular Properties

Compound Name4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide;molecular hydrogen
PubChem CID160592331
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Name4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide;molecular hydrogen
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(C)(=O)=O)c2)c(Oc2ccc(C(F)(F)F)nc2)c1.[H][H]
InChIInChI=1S/C23H22F3N3O4S.H2/c1-22(2,3)14-5-7-18(21(30)29-15-10-17(13-27-11-15)34(4,31)32)19(9-14)33-16-6-8-20(28-12-16)23(24,25)26;/h5-13H,1-4H3,(H,29,30);1H
InChIKeyRDERDHXZPIDMNI-UHFFFAOYSA-N
XLogP5.49
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.49
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)-3-pyridinyl]oxy]benzamide;molecular hydrogen?
The IUPAC name of 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide;molecular hydrogen (CID 160592331) is 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide;molecular hydrogen.
What is the SMILES notation for 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide;molecular hydrogen?
The canonical SMILES for 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide;molecular hydrogen is CC(C)(C)c1ccc(C(=O)Nc2cncc(S(C)(=O)=O)c2)c(Oc2ccc(C(F)(F)F)nc2)c1.[H][H].
What is the InChIKey of 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide;molecular hydrogen?
The InChIKey is RDERDHXZPIDMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S.H2/c1-22(2,3)14-5-7-18(21(30)29-15-10-17(13-27-11-15)34(4,31)32)19(9-14)33-16-6-8-20(28-12-16)23(24,25)26;/h5-13H,1-4H3,(H,29,30);1H.
What are the key properties of 4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide;molecular hydrogen?
4-tert-butyl-N-(5-methylsulfonyl-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzamide;molecular hydrogen has a molecular weight of 495.52 g/mol, XLogP of 5.49, 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)-3-pyridinyl]oxy]benzamide;molecular hydrogen is sourced from PubChem (CID 160592331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).