N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

C23H29F3N2O2S — CID 91425656

IUPACN-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC1(C)CCCN(S(=O)(=O)c2cccc(CNCCc3cccc(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C23H29F3N2O2S/c1-22(2)11-5-13-28(17-22)31(29,30)21-9-4-7-19(15-21)16-27-12-10-18-6-3-8-20(14-18)23(24,25)26/h3-4,6-9,14-15,27H,5,10-13,16-17H2,1-2H3
InChIKeyNPUCMIJEWAHYLO-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.85
Rot. Bonds7

About N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 91425656) has the molecular formula C23H29F3N2O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID91425656
Molecular FormulaC23H29F3N2O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC NameN-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC1(C)CCCN(S(=O)(=O)c2cccc(CNCCc3cccc(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C23H29F3N2O2S/c1-22(2)11-5-13-28(17-22)31(29,30)21-9-4-7-19(15-21)16-27-12-10-18-6-3-8-20(14-18)23(24,25)26/h3-4,6-9,14-15,27H,5,10-13,16-17H2,1-2H3
InChIKeyNPUCMIJEWAHYLO-UHFFFAOYSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 91364862
1-[3-(3-methoxy-3-methylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 107396221
2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine
CID 141180008
2-methoxy-5-piperidin-1-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100588557
N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 69346752
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid
CID 87844997
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088416
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutan-1-amine
CID 115765833
3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
CID 114791699
2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60647921

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (CID 91425656) is N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is CC1(C)CCCN(S(=O)(=O)c2cccc(CNCCc3cccc(C(F)(F)F)c3)c2)C1.
What is the InChIKey of N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is NPUCMIJEWAHYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O2S/c1-22(2)11-5-13-28(17-22)31(29,30)21-9-4-7-19(15-21)16-27-12-10-18-6-3-8-20(14-18)23(24,25)26/h3-4,6-9,14-15,27H,5,10-13,16-17H2,1-2H3.
What are the key properties of N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 454.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 91425656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).