2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

C22H25F3N2O3S — CID 57435224

IUPAC2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2F)(c2cccc(F)c2)CC1
InChIInChI=1S/C22H25F3N2O3S/c1-2-13-31(29,30)27-11-9-22(10-12-27,16-5-3-6-17(23)14-16)15-26-21(28)20-18(24)7-4-8-19(20)25/h3-8,14H,2,9-13,15H2,1H3,(H,26,28)
InChIKeyWQIDEYQUXTVHLW-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.61
Rot. Bonds7

About 2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 57435224) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID57435224
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Name2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2F)(c2cccc(F)c2)CC1
InChIInChI=1S/C22H25F3N2O3S/c1-2-13-31(29,30)27-11-9-22(10-12-27,16-5-3-6-17(23)14-16)15-26-21(28)20-18(24)7-4-8-19(20)25/h3-8,14H,2,9-13,15H2,1H3,(H,26,28)
InChIKeyWQIDEYQUXTVHLW-UHFFFAOYSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (CID 57435224) is 2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2F)(c2cccc(F)c2)CC1.
What is the InChIKey of 2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is WQIDEYQUXTVHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c1-2-13-31(29,30)27-11-9-22(10-12-27,16-5-3-6-17(23)14-16)15-26-21(28)20-18(24)7-4-8-19(20)25/h3-8,14H,2,9-13,15H2,1H3,(H,26,28).
What are the key properties of 2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 454.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 57435224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).