N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline

C24H31F3N2O — CID 67877637

IUPACN,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline
SMILESCN(C)c1ccc(CCCC2CCNCC2COc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H31F3N2O/c1-29(2)22-10-6-18(7-11-22)4-3-5-19-14-15-28-16-20(19)17-30-23-12-8-21(9-13-23)24(25,26)27/h6-13,19-20,28H,3-5,14-17H2,1-2H3
InChIKeyQTBUMFJPCNBDFE-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.40
Rot. Bonds8

About N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline

N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline (PubChem CID 67877637) has the molecular formula C24H31F3N2O and a molecular weight of 420.52 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline
PubChem CID67877637
Molecular FormulaC24H31F3N2O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC NameN,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline
SMILESCN(C)c1ccc(CCCC2CCNCC2COc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H31F3N2O/c1-29(2)22-10-6-18(7-11-22)4-3-5-19-14-15-28-16-20(19)17-30-23-12-8-21(9-13-23)24(25,26)27/h6-13,19-20,28H,3-5,14-17H2,1-2H3
InChIKeyQTBUMFJPCNBDFE-UHFFFAOYSA-N
XLogP5.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline?
The IUPAC name of N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline (CID 67877637) is N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline is CN(C)c1ccc(CCCC2CCNCC2COc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline?
The InChIKey is QTBUMFJPCNBDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O/c1-29(2)22-10-6-18(7-11-22)4-3-5-19-14-15-28-16-20(19)17-30-23-12-8-21(9-13-23)24(25,26)27/h6-13,19-20,28H,3-5,14-17H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline?
N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline has a molecular weight of 420.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]propyl]aniline is sourced from PubChem (CID 67877637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).