1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

C20H17F3N2O5 — CID 46540196

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (PubChem CID 46540196) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
• PubChem CID: 46540196
• Molecular Formula: C20H17F3N2O5
• Molecular Weight: 422.36 g/mol
• Exact Mass: 422.11
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
• SMILES: O=C(Nc1cccc(OC(F)(F)F)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C20H17F3N2O5/c21-20(22,23)30-15-3-1-2-13(9-15)24-19(27)12-8-18(26)25(11-12)14-4-5-16-17(10-14)29-7-6-28-16/h1-5,9-10,12H,6-8,11H2,(H,24,27)
• InChIKey: GHTVXRMPEVDBRQ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.36
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (CID 46540196) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?

The InChIKey is GHTVXRMPEVDBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c21-20(22,23)30-15-3-1-2-13(9-15)24-19(27)12-8-18(26)25(11-12)14-4-5-16-17(10-14)29-7-6-28-16/h1-5,9-10,12H,6-8,11H2,(H,24,27).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 422.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46540196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).