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

C21H22F3NO5 — CID 69082545

IUPAC(3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1[C@@H]1C[C@@H](OC)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO5/c1-27-16-5-4-6-17(28-2)19(16)15-11-18(29-3)20(26)25(15)12-13-7-9-14(10-8-13)30-21(22,23)24/h4-10,15,18H,11-12H2,1-3H3/t15-,18+/m0/s1
InChIKeyAMVUFSYRJVKFEF-MAUKXSAKSA-N
MW425.40 g/mol
LogP4.09
Rot. Bonds7

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

(3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69082545) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is (3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69082545
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name(3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1[C@@H]1C[C@@H](OC)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO5/c1-27-16-5-4-6-17(28-2)19(16)15-11-18(29-3)20(26)25(15)12-13-7-9-14(10-8-13)30-21(22,23)24/h4-10,15,18H,11-12H2,1-3H3/t15-,18+/m0/s1
InChIKeyAMVUFSYRJVKFEF-MAUKXSAKSA-N
XLogP4.09
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5S)-3-amino-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 118731951
(3S,5S)-3-chloro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082773
5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69083631
(3S,5S)-3-fluoro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080086
(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69083541
6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione
CID 69080200
5-(2,6-dimethoxyphenyl)-1-[[4-methoxy-3-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one
CID 69081747
6-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
CID 69083745
(3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082279
6-[2-(3-hydroxypropoxy)-6-methoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
CID 69080237
7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one
CID 159103196
1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one
CID 69085032

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69082545) is (3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cccc(OC)c1[C@@H]1C[C@@H](OC)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is AMVUFSYRJVKFEF-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-27-16-5-4-6-17(28-2)19(16)15-11-18(29-3)20(26)25(15)12-13-7-9-14(10-8-13)30-21(22,23)24/h4-10,15,18H,11-12H2,1-3H3/t15-,18+/m0/s1.
What are the key properties of (3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 425.40 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69082545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).