1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

C20H20F3NO3 — CID 112766806

IUPAC1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20F3NO3/c1-26-16-9-7-14(8-10-16)18-6-3-11-24(18)19(25)13-27-17-5-2-4-15(12-17)20(21,22)23/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3
InChIKeyCRAAPNNPOGIRMJ-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.46
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 112766806) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID112766806
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20F3NO3/c1-26-16-9-7-14(8-10-16)18-6-3-11-24(18)19(25)13-27-17-5-2-4-15(12-17)20(21,22)23/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3
InChIKeyCRAAPNNPOGIRMJ-UHFFFAOYSA-N
XLogP4.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 112766806) is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is COc1ccc(C2CCCN2C(=O)COc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is CRAAPNNPOGIRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-26-16-9-7-14(8-10-16)18-6-3-11-24(18)19(25)13-27-17-5-2-4-15(12-17)20(21,22)23/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 379.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 112766806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).