N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide

C23H29F3N2O2S — CID 23001028

IUPACN-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide
SMILESCC1CN(CCc2cccc(C(F)(F)F)c2)CCC1(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H29F3N2O2S/c1-17-16-28(12-10-18-6-4-8-20(14-18)23(24,25)26)13-11-22(17,2)19-7-5-9-21(15-19)27-31(3,29)30/h4-9,14-15,17,27H,10-13,16H2,1-3H3
InChIKeyHSHPFSOBMAYMMF-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.92
Rot. Bonds6

About N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide

N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide (PubChem CID 23001028) has the molecular formula C23H29F3N2O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide
PubChem CID23001028
Molecular FormulaC23H29F3N2O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC NameN-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide
SMILESCC1CN(CCc2cccc(C(F)(F)F)c2)CCC1(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H29F3N2O2S/c1-17-16-28(12-10-18-6-4-8-20(14-18)23(24,25)26)13-11-22(17,2)19-7-5-9-21(15-19)27-31(3,29)30/h4-9,14-15,17,27H,10-13,16H2,1-3H3
InChIKeyHSHPFSOBMAYMMF-UHFFFAOYSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[3,4-dimethyl-1-(2-phenylethyl)piperidin-4-yl]phenyl]methanesulfonamide
CID 23000924
N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 21355976
N-[3-[1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 23000941
N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 21355990
2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide
CID 23001078
N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 91380224
N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 21355939
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide
CID 21355969
3-[(3R,4R)-3,4-dimethyl-1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]phenol
CID 10381553
3-[1-[2-(3-cyanophenyl)ethyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11302909
3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline
CID 21356011
3-[1-[2-(4-cyanophenyl)ethyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11187573

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide (CID 23001028) is N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide is CC1CN(CCc2cccc(C(F)(F)F)c2)CCC1(C)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is HSHPFSOBMAYMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O2S/c1-17-16-28(12-10-18-6-4-8-20(14-18)23(24,25)26)13-11-22(17,2)19-7-5-9-21(15-19)27-31(3,29)30/h4-9,14-15,17,27H,10-13,16H2,1-3H3.
What are the key properties of N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide?
N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 454.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 23001028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).