5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

C20H18F5NO4 — CID 69083435

IUPAC5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(F)(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F5NO4/c1-28-15-4-3-5-16(29-2)17(15)14-10-19(21,22)18(27)26(14)11-12-6-8-13(9-7-12)30-20(23,24)25/h3-9,14H,10-11H2,1-2H3
InChIKeyPLXRFUMPYLQAFR-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.71
Rot. Bonds6

About 5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69083435) has the molecular formula C20H18F5NO4 and a molecular weight of 431.36 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69083435
Molecular FormulaC20H18F5NO4
Molecular Weight431.36 g/mol
Exact Mass431.12
IUPAC Name5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(F)(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F5NO4/c1-28-15-4-3-5-16(29-2)17(15)14-10-19(21,22)18(27)26(14)11-12-6-8-13(9-7-12)30-20(23,24)25/h3-9,14H,10-11H2,1-2H3
InChIKeyPLXRFUMPYLQAFR-UHFFFAOYSA-N
XLogP4.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69083435) is 5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cccc(OC)c1C1CC(F)(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is PLXRFUMPYLQAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5NO4/c1-28-15-4-3-5-16(29-2)17(15)14-10-19(21,22)18(27)26(14)11-12-6-8-13(9-7-12)30-20(23,24)25/h3-9,14H,10-11H2,1-2H3.
What are the key properties of 5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 431.36 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69083435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).