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

C20H20F3NO5 — CID 69082595

IUPAC(3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1[C@@H]1C[C@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO5/c1-27-16-4-3-5-17(28-2)18(16)14-10-15(25)19(26)24(14)11-12-6-8-13(9-7-12)29-20(21,22)23/h3-9,14-15,25H,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyQAUTYBBMQXPFIE-GJZGRUSLSA-N
MW411.38 g/mol
LogP3.44
Rot. Bonds6

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

(3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69082595) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is (3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69082595
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Name(3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1[C@@H]1C[C@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO5/c1-27-16-4-3-5-17(28-2)18(16)14-10-15(25)19(26)24(14)11-12-6-8-13(9-7-12)29-20(21,22)23/h3-9,14-15,25H,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyQAUTYBBMQXPFIE-GJZGRUSLSA-N
XLogP3.44
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69082595) is (3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cccc(OC)c1[C@@H]1C[C@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is QAUTYBBMQXPFIE-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H20F3NO5/c1-27-16-4-3-5-17(28-2)18(16)14-10-15(25)19(26)24(14)11-12-6-8-13(9-7-12)29-20(21,22)23/h3-9,14-15,25H,10-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 411.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69082595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).