1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one

C22H25F2NO4 — CID 86695663

IUPAC1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc(OCC(F)F)cc1
InChIInChI=1S/C22H25F2NO4/c1-14-11-17(21-18(27-2)5-4-6-19(21)28-3)25(22(14)26)12-15-7-9-16(10-8-15)29-13-20(23)24/h4-10,14,17,20H,11-13H2,1-3H3
InChIKeyIWXLLWPXBZDXRN-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.46
Rot. Bonds8

About 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one

1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one (PubChem CID 86695663) has the molecular formula C22H25F2NO4 and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
PubChem CID86695663
Molecular FormulaC22H25F2NO4
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Name1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc(OCC(F)F)cc1
InChIInChI=1S/C22H25F2NO4/c1-14-11-17(21-18(27-2)5-4-6-19(21)28-3)25(22(14)26)12-15-7-9-16(10-8-15)29-13-20(23)24/h4-10,14,17,20H,11-13H2,1-3H3
InChIKeyIWXLLWPXBZDXRN-UHFFFAOYSA-N
XLogP4.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one (CID 86695663) is 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one is COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc(OCC(F)F)cc1.
What is the InChIKey of 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
The InChIKey is IWXLLWPXBZDXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO4/c1-14-11-17(21-18(27-2)5-4-6-19(21)28-3)25(22(14)26)12-15-7-9-16(10-8-15)29-13-20(23)24/h4-10,14,17,20H,11-13H2,1-3H3.
What are the key properties of 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one has a molecular weight of 405.44 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 86695663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).