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

C22H27F3N2O2S — CID 91364862

IUPACN-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCC1(C)CCCN(S(=O)(=O)c2cccc(CNCc3cccc(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C22H27F3N2O2S/c1-21(2)10-5-11-27(16-21)30(28,29)20-9-4-7-18(13-20)15-26-14-17-6-3-8-19(12-17)22(23,24)25/h3-4,6-9,12-13,26H,5,10-11,14-16H2,1-2H3
InChIKeyQJDMPVILLFQNGR-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.81
Rot. Bonds6

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

N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 91364862) has the molecular formula C22H27F3N2O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID91364862
Molecular FormulaC22H27F3N2O2S
Molecular Weight440.53 g/mol
Exact Mass440.17
IUPAC NameN-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCC1(C)CCCN(S(=O)(=O)c2cccc(CNCc3cccc(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C22H27F3N2O2S/c1-21(2)10-5-11-27(16-21)30(28,29)20-9-4-7-18(13-20)15-26-14-17-6-3-8-19(12-17)22(23,24)25/h3-4,6-9,12-13,26H,5,10-11,14-16H2,1-2H3
InChIKeyQJDMPVILLFQNGR-UHFFFAOYSA-N
XLogP4.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 91425656
1-[3-(3-methoxy-3-methylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 107396221
2-methoxy-5-piperidin-1-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100588557
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutan-1-amine
CID 115765833
3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
CID 114791699
1-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 26241503
N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 124952996
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088416
2-methoxy-N-[[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]methyl]ethanamine
CID 141180008
4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 33253838
N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517979

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (CID 91364862) is N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is CC1(C)CCCN(S(=O)(=O)c2cccc(CNCc3cccc(C(F)(F)F)c3)c2)C1.
What is the InChIKey of N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is QJDMPVILLFQNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2S/c1-21(2)10-5-11-27(16-21)30(28,29)20-9-4-7-18(13-20)15-26-14-17-6-3-8-19(12-17)22(23,24)25/h3-4,6-9,12-13,26H,5,10-11,14-16H2,1-2H3.
What are the key properties of N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 440.53 g/mol, XLogP of 4.81, 6 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]-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 91364862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).