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

C20H19ClF3NO4 — CID 69082678

IUPAC(3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1[C@@H]1C[C@@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19ClF3NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyCXIIMWBTYWXFSS-CABCVRRESA-N
MW429.82 g/mol
LogP4.68
Rot. Bonds6

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

(3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69082678) has the molecular formula C20H19ClF3NO4 and a molecular weight of 429.82 g/mol. Its IUPAC name is (3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69082678
Molecular FormulaC20H19ClF3NO4
Molecular Weight429.82 g/mol
Exact Mass429.10
IUPAC Name(3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1[C@@H]1C[C@@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19ClF3NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyCXIIMWBTYWXFSS-CABCVRRESA-N
XLogP4.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 54.68
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 (3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69082678) is (3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cccc(OC)c1[C@@H]1C[C@@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is CXIIMWBTYWXFSS-CABCVRRESA-N. The full InChI is InChI=1S/C20H19ClF3NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 429.82 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69082678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).