1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C18H24F4N2O3S — CID 166184399

IUPAC1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H24F4N2O3S/c1-2-3-10-28(26,27)24-8-6-13(7-9-24)17(25)23-12-14-4-5-15(19)11-16(14)18(20,21)22/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,23,25)
InChIKeyITGROJUAMNCBOY-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.30
Rot. Bonds7

About 1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 166184399) has the molecular formula C18H24F4N2O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID166184399
Molecular FormulaC18H24F4N2O3S
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H24F4N2O3S/c1-2-3-10-28(26,27)24-8-6-13(7-9-24)17(25)23-12-14-4-5-15(19)11-16(14)18(20,21)22/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,23,25)
InChIKeyITGROJUAMNCBOY-UHFFFAOYSA-N
XLogP3.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 46485716
(3R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 51956670
(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 51956669
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 167981659
1-butylsulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 55892915
N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 3236011
1-butylsulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 113005041
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-morpholin-4-ylsulfonylethyl)urea
CID 166182282
1-butylsulfonyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]piperidine-4-carboxamide
CID 55837999
N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide
CID 60621603
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide
CID 25261457
1-butylsulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 6472190

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 166184399) is 1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CCCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is ITGROJUAMNCBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4N2O3S/c1-2-3-10-28(26,27)24-8-6-13(7-9-24)17(25)23-12-14-4-5-15(19)11-16(14)18(20,21)22/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,23,25).
What are the key properties of 1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 166184399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).