N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C24H28ClF3N2O3S — CID 118121379

IUPACN-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCCC(C)C2)c(C(F)(F)F)c1
InChIInChI=1S/C24H28ClF3N2O3S/c1-3-34(32,33)22-9-8-20(25)11-19(22)13-29-23(31)17-6-7-18(21(12-17)24(26,27)28)15-30-10-4-5-16(2)14-30/h6-9,11-12,16H,3-5,10,13-15H2,1-2H3,(H,29,31)
InChIKeyPPGAXFPQBWEJOY-UHFFFAOYSA-N
MW517.01 g/mol
LogP5.31
Rot. Bonds7

About N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 118121379) has the molecular formula C24H28ClF3N2O3S and a molecular weight of 517.01 g/mol. Its IUPAC name is N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID118121379
Molecular FormulaC24H28ClF3N2O3S
Molecular Weight517.01 g/mol
Exact Mass516.15
IUPAC NameN-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCCC(C)C2)c(C(F)(F)F)c1
InChIInChI=1S/C24H28ClF3N2O3S/c1-3-34(32,33)22-9-8-20(25)11-19(22)13-29-23(31)17-6-7-18(21(12-17)24(26,27)28)15-30-10-4-5-16(2)14-30/h6-9,11-12,16H,3-5,10,13-15H2,1-2H3,(H,29,31)
InChIKeyPPGAXFPQBWEJOY-UHFFFAOYSA-N
XLogP5.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 118121379) is N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCCC(C)C2)c(C(F)(F)F)c1.
What is the InChIKey of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PPGAXFPQBWEJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N2O3S/c1-3-34(32,33)22-9-8-20(25)11-19(22)13-29-23(31)17-6-7-18(21(12-17)24(26,27)28)15-30-10-4-5-16(2)14-30/h6-9,11-12,16H,3-5,10,13-15H2,1-2H3,(H,29,31).
What are the key properties of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 517.01 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118121379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).