4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide

C23H20F4N2O4S — CID 122422483

IUPAC4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
SMILESCC(C)COc1ncc(-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2F)cc1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H20F4N2O4S/c1-12(2)11-33-23-18(13-4-15(24)7-16(25)5-13)6-14(10-28-23)17-8-21(27)19(9-20(17)26)22(30)29-34(3,31)32/h4-10,12H,11H2,1-3H3,(H,29,30)
InChIKeyLYFODKSNJRSACL-UHFFFAOYSA-N
MW496.48 g/mol
LogP4.70
Rot. Bonds7

About 4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide

4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide (PubChem CID 122422483) has the molecular formula C23H20F4N2O4S and a molecular weight of 496.48 g/mol. Its IUPAC name is 4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
PubChem CID122422483
Molecular FormulaC23H20F4N2O4S
Molecular Weight496.48 g/mol
Exact Mass496.11
IUPAC Name4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
SMILESCC(C)COc1ncc(-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2F)cc1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H20F4N2O4S/c1-12(2)11-33-23-18(13-4-15(24)7-16(25)5-13)6-14(10-28-23)17-8-21(27)19(9-20(17)26)22(30)29-34(3,31)32/h4-10,12H,11H2,1-3H3,(H,29,30)
InChIKeyLYFODKSNJRSACL-UHFFFAOYSA-N
XLogP4.70
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide (CID 122422483) is 4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide is CC(C)COc1ncc(-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2F)cc1-c1cc(F)cc(F)c1.
What is the InChIKey of 4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide?
The InChIKey is LYFODKSNJRSACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O4S/c1-12(2)11-33-23-18(13-4-15(24)7-16(25)5-13)6-14(10-28-23)17-8-21(27)19(9-20(17)26)22(30)29-34(3,31)32/h4-10,12H,11H2,1-3H3,(H,29,30).
What are the key properties of 4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide?
4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide has a molecular weight of 496.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-difluorophenyl)-6-(2-methylpropoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 122422483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).