N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide

C20H28F4N2O3S — CID 16678976

IUPACN-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2F)(CC(C)C)CC1
InChIInChI=1S/C20H28F4N2O3S/c1-4-30(28,29)26-9-7-19(8-10-26,12-14(2)3)13-25-18(27)16-6-5-15(11-17(16)21)20(22,23)24/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,25,27)
InChIKeyMWTNEOMLTQHNGQ-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.05
Rot. Bonds7

About N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 16678976) has the molecular formula C20H28F4N2O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
PubChem CID16678976
Molecular FormulaC20H28F4N2O3S
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2F)(CC(C)C)CC1
InChIInChI=1S/C20H28F4N2O3S/c1-4-30(28,29)26-9-7-19(8-10-26,12-14(2)3)13-25-18(27)16-6-5-15(11-17(16)21)20(22,23)24/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,25,27)
InChIKeyMWTNEOMLTQHNGQ-UHFFFAOYSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-{4-[(2R)-2-fluoro-1-(propane-2-sulfonamido)propan-2-yl]phenyl}-N-methylbenzamide
CID 9952446
4-fluoro-N-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155567744
2,6-difluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764172
4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764173
N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2-(trifluoromethyl)benzamide
CID 54764522
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,6-difluorobenzamide
CID 71582799
N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 71716253
2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide
CID 71718094
N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide;hydrochloride
CID 117897938
Benzamide, 4-[[4-[[[2-[[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl]propylamino]ethyl]amino]carbonyl]phenyl]methyl]-N-octadecyl-
CID 44154286
3-Fluorophenyl 4-[benzylsulfonyl]piperazinyl ketone
CID 1151553
5-[(diethylamino)sulfonyl]-2-fluoro-N-(3-methylbutyl)benzamide
CID 3238277

Frequently Asked Questions

What is the IUPAC name of N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 16678976) is N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide is CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2F)(CC(C)C)CC1.
What is the InChIKey of N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is MWTNEOMLTQHNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4N2O3S/c1-4-30(28,29)26-9-7-19(8-10-26,12-14(2)3)13-25-18(27)16-6-5-15(11-17(16)21)20(22,23)24/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,25,27).
What are the key properties of N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide?
N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 452.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 16678976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).