2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

C22H27F2N3O3S — CID 11698129

IUPAC2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2F)(c2cccc(C)n2)CC1
InChIInChI=1S/C22H27F2N3O3S/c1-3-14-31(29,30)27-12-10-22(11-13-27,19-9-4-6-16(2)26-19)15-25-21(28)20-17(23)7-5-8-18(20)24/h4-9H,3,10-15H2,1-2H3,(H,25,28)
InChIKeyGGFXBLREDYWHCP-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.17
Rot. Bonds7

About 2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 11698129) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID11698129
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2F)(c2cccc(C)n2)CC1
InChIInChI=1S/C22H27F2N3O3S/c1-3-14-31(29,30)27-12-10-22(11-13-27,19-9-4-6-16(2)26-19)15-25-21(28)20-17(23)7-5-8-18(20)24/h4-9H,3,10-15H2,1-2H3,(H,25,28)
InChIKeyGGFXBLREDYWHCP-UHFFFAOYSA-N
XLogP3.17
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (CID 11698129) is 2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2F)(c2cccc(C)n2)CC1.
What is the InChIKey of 2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is GGFXBLREDYWHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-3-14-31(29,30)27-12-10-22(11-13-27,19-9-4-6-16(2)26-19)15-25-21(28)20-17(23)7-5-8-18(20)24/h4-9H,3,10-15H2,1-2H3,(H,25,28).
What are the key properties of 2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 451.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[4-(6-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11698129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).