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

C20H18Cl2F3NO4 — CID 123368946

IUPAC(3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(Cl)c(OC)c1[C@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18Cl2F3NO4/c1-28-16-8-7-13(21)18(29-2)17(16)15-9-14(22)19(27)26(15)10-11-3-5-12(6-4-11)30-20(23,24)25/h3-8,14-15H,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyJMGBMLLNIXUHAH-LSDHHAIUSA-N
MW464.27 g/mol
LogP5.34
Rot. Bonds6

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

(3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 123368946) has the molecular formula C20H18Cl2F3NO4 and a molecular weight of 464.27 g/mol. Its IUPAC name is (3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID123368946
Molecular FormulaC20H18Cl2F3NO4
Molecular Weight464.27 g/mol
Exact Mass463.06
IUPAC Name(3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(Cl)c(OC)c1[C@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18Cl2F3NO4/c1-28-16-8-7-13(21)18(29-2)17(16)15-9-14(22)19(27)26(15)10-11-3-5-12(6-4-11)30-20(23,24)25/h3-8,14-15H,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyJMGBMLLNIXUHAH-LSDHHAIUSA-N
XLogP5.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.27
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 123368946) is (3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1ccc(Cl)c(OC)c1[C@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is JMGBMLLNIXUHAH-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO4/c1-28-16-8-7-13(21)18(29-2)17(16)15-9-14(22)19(27)26(15)10-11-3-5-12(6-4-11)30-20(23,24)25/h3-8,14-15H,9-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 464.27 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-chloro-5-(3-chloro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 123368946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).