N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline

C24H31F3N2O2 — CID 11532185

IUPACN-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline
SMILESCOc1ccc(C2CCCC(C)N2CCN(C)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C24H31F3N2O2/c1-17-7-5-10-21(18-11-12-22(30-3)23(15-18)31-4)29(17)14-13-28(2)20-9-6-8-19(16-20)24(25,26)27/h6,8-9,11-12,15-17,21H,5,7,10,13-14H2,1-4H3
InChIKeyUABSOTUWJHYOLB-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.77
Rot. Bonds7

About N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline

N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline (PubChem CID 11532185) has the molecular formula C24H31F3N2O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline
PubChem CID11532185
Molecular FormulaC24H31F3N2O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline
SMILESCOc1ccc(C2CCCC(C)N2CCN(C)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C24H31F3N2O2/c1-17-7-5-10-21(18-11-12-22(30-3)23(15-18)31-4)29(17)14-13-28(2)20-9-6-8-19(16-20)24(25,26)27/h6,8-9,11-12,15-17,21H,5,7,10,13-14H2,1-4H3
InChIKeyUABSOTUWJHYOLB-UHFFFAOYSA-N
XLogP5.77
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline (CID 11532185) is N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline is COc1ccc(C2CCCC(C)N2CCN(C)c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline?
The InChIKey is UABSOTUWJHYOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O2/c1-17-7-5-10-21(18-11-12-22(30-3)23(15-18)31-4)29(17)14-13-28(2)20-9-6-8-19(16-20)24(25,26)27/h6,8-9,11-12,15-17,21H,5,7,10,13-14H2,1-4H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline?
N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline has a molecular weight of 436.52 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 11532185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).