4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline

C25H31F3N2O — CID 19014406

IUPAC4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CCN(CC3CC3)CC2COc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H31F3N2O/c1-29(2)22-9-5-19(6-10-22)24-13-14-30(15-18-3-4-18)16-20(24)17-31-23-11-7-21(8-12-23)25(26,27)28/h5-12,18,20,24H,3-4,13-17H2,1-2H3
InChIKeyUHXHTKHXLGEDFJ-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.67
Rot. Bonds7

About 4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline

4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline (PubChem CID 19014406) has the molecular formula C25H31F3N2O and a molecular weight of 432.53 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline
PubChem CID19014406
Molecular FormulaC25H31F3N2O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CCN(CC3CC3)CC2COc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H31F3N2O/c1-29(2)22-9-5-19(6-10-22)24-13-14-30(15-18-3-4-18)16-20(24)17-31-23-11-7-21(8-12-23)25(26,27)28/h5-12,18,20,24H,3-4,13-17H2,1-2H3
InChIKeyUHXHTKHXLGEDFJ-UHFFFAOYSA-N
XLogP5.67
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
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 4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline (CID 19014406) is 4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2CCN(CC3CC3)CC2COc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline?
The InChIKey is UHXHTKHXLGEDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O/c1-29(2)22-9-5-19(6-10-22)24-13-14-30(15-18-3-4-18)16-20(24)17-31-23-11-7-21(8-12-23)25(26,27)28/h5-12,18,20,24H,3-4,13-17H2,1-2H3.
What are the key properties of 4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline?
4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline has a molecular weight of 432.53 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 19014406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).