N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline

C22H26ClF3N2O — CID 121418726

IUPACN-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline
SMILESCN(CCN1CCC(C)(Oc2ccc(Cl)cc2)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H26ClF3N2O/c1-21(29-18-9-7-17(23)8-10-18)11-13-28(14-12-21)16-15-27(2)20-6-4-3-5-19(20)22(24,25)26/h3-10H,11-16H2,1-2H3
InChIKeyNJAVCRLZNJXSPH-UHFFFAOYSA-N
MW426.91 g/mol
LogP5.73
Rot. Bonds6

About N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline

N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline (PubChem CID 121418726) has the molecular formula C22H26ClF3N2O and a molecular weight of 426.91 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline
PubChem CID121418726
Molecular FormulaC22H26ClF3N2O
Molecular Weight426.91 g/mol
Exact Mass426.17
IUPAC NameN-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline
SMILESCN(CCN1CCC(C)(Oc2ccc(Cl)cc2)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H26ClF3N2O/c1-21(29-18-9-7-17(23)8-10-18)11-13-28(14-12-21)16-15-27(2)20-6-4-3-5-19(20)22(24,25)26/h3-10H,11-16H2,1-2H3
InChIKeyNJAVCRLZNJXSPH-UHFFFAOYSA-N
XLogP5.73
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline?
The IUPAC name of N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline (CID 121418726) is N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline is CN(CCN1CCC(C)(Oc2ccc(Cl)cc2)CC1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline?
The InChIKey is NJAVCRLZNJXSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N2O/c1-21(29-18-9-7-17(23)8-10-18)11-13-28(14-12-21)16-15-27(2)20-6-4-3-5-19(20)22(24,25)26/h3-10H,11-16H2,1-2H3.
What are the key properties of N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline?
N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline has a molecular weight of 426.91 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethyl]-N-methyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 121418726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).