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

C21H22F3NO5 — CID 69081619

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

IUPAC(3S,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-YJBOKZPZSA-N
MW425.40 g/mol
LogP4.09
Rot. Bonds7

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

(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69081619) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69081619
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name(3S,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-YJBOKZPZSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69081619) is (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,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 (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is AMVUFSYRJVKFEF-YJBOKZPZSA-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 (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,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 (3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69081619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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