N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline

C26H35F3N2O — CID 14097079

IUPACN-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)COCC(CN(Cc1ccccc1)c1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C26H35F3N2O/c1-25(2,3)20-32-19-24(30-14-7-8-15-30)18-31(17-21-10-5-4-6-11-21)23-13-9-12-22(16-23)26(27,28)29/h4-6,9-13,16,24H,7-8,14-15,17-20H2,1-3H3
InChIKeySTYOXOPLFZIWBR-UHFFFAOYSA-N
MW448.57 g/mol
LogP6.24
Rot. Bonds9

About N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline

N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline (PubChem CID 14097079) has the molecular formula C26H35F3N2O and a molecular weight of 448.57 g/mol. Its IUPAC name is N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline
PubChem CID14097079
Molecular FormulaC26H35F3N2O
Molecular Weight448.57 g/mol
Exact Mass448.27
IUPAC NameN-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)COCC(CN(Cc1ccccc1)c1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C26H35F3N2O/c1-25(2,3)20-32-19-24(30-14-7-8-15-30)18-31(17-21-10-5-4-6-11-21)23-13-9-12-22(16-23)26(27,28)29/h4-6,9-13,16,24H,7-8,14-15,17-20H2,1-3H3
InChIKeySTYOXOPLFZIWBR-UHFFFAOYSA-N
XLogP6.24
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline (CID 14097079) is N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline is CC(C)(C)COCC(CN(Cc1ccccc1)c1cccc(C(F)(F)F)c1)N1CCCC1.
What is the InChIKey of N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline?
The InChIKey is STYOXOPLFZIWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N2O/c1-25(2,3)20-32-19-24(30-14-7-8-15-30)18-31(17-21-10-5-4-6-11-21)23-13-9-12-22(16-23)26(27,28)29/h4-6,9-13,16,24H,7-8,14-15,17-20H2,1-3H3.
What are the key properties of N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline?
N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline has a molecular weight of 448.57 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-(2,2-dimethylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 14097079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).