1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one

C21H23F3N2O2 — CID 71850065

IUPAC1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCC(OCc2ccccn2)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H23F3N2O2/c1-15(18-7-2-3-8-19(18)21(22,23)24)12-20(27)26-11-9-17(13-26)28-14-16-6-4-5-10-25-16/h2-8,10,15,17H,9,11-14H2,1H3
InChIKeyOQJXXLJKRYUCAV-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.41
Rot. Bonds6

About 1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one

1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 71850065) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
PubChem CID71850065
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCC(OCc2ccccn2)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H23F3N2O2/c1-15(18-7-2-3-8-19(18)21(22,23)24)12-20(27)26-11-9-17(13-26)28-14-16-6-4-5-10-25-16/h2-8,10,15,17H,9,11-14H2,1H3
InChIKeyOQJXXLJKRYUCAV-UHFFFAOYSA-N
XLogP4.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one (CID 71850065) is 1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one is CC(CC(=O)N1CCC(OCc2ccccn2)C1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is OQJXXLJKRYUCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-15(18-7-2-3-8-19(18)21(22,23)24)12-20(27)26-11-9-17(13-26)28-14-16-6-4-5-10-25-16/h2-8,10,15,17H,9,11-14H2,1H3.
What are the key properties of 1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 392.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 71850065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).