1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one

C21H22F3NO3 — CID 69081382

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1cccc(OC(F)F)c1
InChIInChI=1S/C21H22F3NO3/c1-3-27-18-9-5-8-16(22)19(18)17-10-13(2)20(26)25(17)12-14-6-4-7-15(11-14)28-21(23)24/h4-9,11,13,17,21H,3,10,12H2,1-2H3
InChIKeyQBJBEALOLFIXNB-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.94
Rot. Bonds7

About 1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one

1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one (PubChem CID 69081382) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one
PubChem CID69081382
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1cccc(OC(F)F)c1
InChIInChI=1S/C21H22F3NO3/c1-3-27-18-9-5-8-16(22)19(18)17-10-13(2)20(26)25(17)12-14-6-4-7-15(11-14)28-21(23)24/h4-9,11,13,17,21H,3,10,12H2,1-2H3
InChIKeyQBJBEALOLFIXNB-UHFFFAOYSA-N
XLogP4.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one (CID 69081382) is 1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one is CCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1cccc(OC(F)F)c1.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one?
The InChIKey is QBJBEALOLFIXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-3-27-18-9-5-8-16(22)19(18)17-10-13(2)20(26)25(17)12-14-6-4-7-15(11-14)28-21(23)24/h4-9,11,13,17,21H,3,10,12H2,1-2H3.
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one?
1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one has a molecular weight of 393.41 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 69081382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).