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

C20H19ClF3NO5 — CID 69085446

IUPAC(3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(Cl)c(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19ClF3NO5/c1-28-16-8-7-13(21)18(29-2)17(16)14-9-15(26)19(27)25(14)10-11-3-5-12(6-4-11)30-20(22,23)24/h3-8,14-15,26H,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyLBNFRUBUXAUWEI-LSDHHAIUSA-N
MW445.82 g/mol
LogP4.09
Rot. Bonds6

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

(3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69085446) has the molecular formula C20H19ClF3NO5 and a molecular weight of 445.82 g/mol. Its IUPAC name is (3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69085446
Molecular FormulaC20H19ClF3NO5
Molecular Weight445.82 g/mol
Exact Mass445.09
IUPAC Name(3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(Cl)c(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19ClF3NO5/c1-28-16-8-7-13(21)18(29-2)17(16)14-9-15(26)19(27)25(14)10-11-3-5-12(6-4-11)30-20(22,23)24/h3-8,14-15,26H,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyLBNFRUBUXAUWEI-LSDHHAIUSA-N
XLogP4.09
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69085446) is (3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1ccc(Cl)c(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is LBNFRUBUXAUWEI-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H19ClF3NO5/c1-28-16-8-7-13(21)18(29-2)17(16)14-9-15(26)19(27)25(14)10-11-3-5-12(6-4-11)30-20(22,23)24/h3-8,14-15,26H,9-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 445.82 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69085446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).