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

C19H17F4NO4 — CID 69085307

IUPAC(3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(F)c1[C@@H]1C[C@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F4NO4/c1-27-16-4-2-3-13(20)17(16)14-9-15(25)18(26)24(14)10-11-5-7-12(8-6-11)28-19(21,22)23/h2-8,14-15,25H,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyPEDJGJKNUSLQMJ-GJZGRUSLSA-N
MW399.34 g/mol
LogP3.57
Rot. Bonds5

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

(3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69085307) has the molecular formula C19H17F4NO4 and a molecular weight of 399.34 g/mol. Its IUPAC name is (3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69085307
Molecular FormulaC19H17F4NO4
Molecular Weight399.34 g/mol
Exact Mass399.11
IUPAC Name(3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(F)c1[C@@H]1C[C@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F4NO4/c1-27-16-4-2-3-13(20)17(16)14-9-15(25)18(26)24(14)10-11-5-7-12(8-6-11)28-19(21,22)23/h2-8,14-15,25H,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyPEDJGJKNUSLQMJ-GJZGRUSLSA-N
XLogP3.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,6-Dimethoxyphenyl)-3-methyl-1-(4-(trifluoromethoxy)benzyl)pyrrolidin-2-one
CID 69080186
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080188
5-(2,6-Dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080268
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69081619
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082001
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082236
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082595
(3S,5R)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082645
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082854
5-(2,6-Dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69083435
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69084016
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69084345

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69085307) is (3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cccc(F)c1[C@@H]1C[C@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is PEDJGJKNUSLQMJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H17F4NO4/c1-27-16-4-2-3-13(20)17(16)14-9-15(25)18(26)24(14)10-11-5-7-12(8-6-11)28-19(21,22)23/h2-8,14-15,25H,9-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 399.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69085307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).