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

C22H24F3NO4 — CID 69080268

IUPAC5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO4/c1-21(2)12-16(19-17(28-3)6-5-7-18(19)29-4)26(20(21)27)13-14-8-10-15(11-9-14)30-22(23,24)25/h5-11,16H,12-13H2,1-4H3
InChIKeyVPGPPMRVNAKTHY-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.10
Rot. Bonds6

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

5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69080268) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69080268
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO4/c1-21(2)12-16(19-17(28-3)6-5-7-18(19)29-4)26(20(21)27)13-14-8-10-15(11-9-14)30-22(23,24)25/h5-11,16H,12-13H2,1-4H3
InChIKeyVPGPPMRVNAKTHY-UHFFFAOYSA-N
XLogP5.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.10
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-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69080268) is 5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cccc(OC)c1C1CC(C)(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is VPGPPMRVNAKTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-21(2)12-16(19-17(28-3)6-5-7-18(19)29-4)26(20(21)27)13-14-8-10-15(11-9-14)30-22(23,24)25/h5-11,16H,12-13H2,1-4H3.
What are the key properties of 5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
5-(2,6-dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 423.43 g/mol, XLogP of 5.10, 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-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69080268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).