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

C22H24F3NO4 — CID 69082001

IUPAC(3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCC[C@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C22H24F3NO4/c1-4-15-12-17(20-18(28-2)6-5-7-19(20)29-3)26(21(15)27)13-14-8-10-16(11-9-14)30-22(23,24)25/h5-11,15,17H,4,12-13H2,1-3H3/t15-,17-/m0/s1
InChIKeyAOCDGVABEPVMBN-RDJZCZTQSA-N
MW423.43 g/mol
LogP5.10
Rot. Bonds7

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

(3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69082001) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69082001
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name(3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCC[C@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C22H24F3NO4/c1-4-15-12-17(20-18(28-2)6-5-7-19(20)29-3)26(21(15)27)13-14-8-10-16(11-9-14)30-22(23,24)25/h5-11,15,17H,4,12-13H2,1-3H3/t15-,17-/m0/s1
InChIKeyAOCDGVABEPVMBN-RDJZCZTQSA-N
XLogP5.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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 (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69082001) is (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CC[C@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is AOCDGVABEPVMBN-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-4-15-12-17(20-18(28-2)6-5-7-19(20)29-3)26(21(15)27)13-14-8-10-16(11-9-14)30-22(23,24)25/h5-11,15,17H,4,12-13H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 423.43 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69082001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).