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

C21H22F3NO4 — CID 69080188

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-13-11-16(19-17(27-2)5-4-6-18(19)28-3)25(20(13)26)12-14-7-9-15(10-8-14)29-21(22,23)24/h4-10,13,16H,11-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyGFIGTNGISUKHQE-BBRMVZONSA-N
MW409.40 g/mol
LogP4.71
Rot. Bonds6

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

(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69080188) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69080188
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-13-11-16(19-17(27-2)5-4-6-18(19)28-3)25(20(13)26)12-14-7-9-15(10-8-14)29-21(22,23)24/h4-10,13,16H,11-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyGFIGTNGISUKHQE-BBRMVZONSA-N
XLogP4.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.71
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-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69080188) is (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is GFIGTNGISUKHQE-BBRMVZONSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-13-11-16(19-17(27-2)5-4-6-18(19)28-3)25(20(13)26)12-14-7-9-15(10-8-14)29-21(22,23)24/h4-10,13,16H,11-12H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 409.40 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 (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69080188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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