(3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C26H21ClF3NO2 — CID 59485752

IUPAC(3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESC=CC[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C26H21ClF3NO2/c1-2-4-18-16-24(17-5-3-6-19(15-17)26(28,29)30)31(25(18)32)21-9-13-23(14-10-21)33-22-11-7-20(27)8-12-22/h2-3,5-15,18,24H,1,4,16H2/t18-,24+/m0/s1
InChIKeyMTLFBIFFWJXZNB-MHECFPHRSA-N
MW471.91 g/mol
LogP7.82
Rot. Bonds6

About (3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 59485752) has the molecular formula C26H21ClF3NO2 and a molecular weight of 471.91 g/mol. Its IUPAC name is (3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID59485752
Molecular FormulaC26H21ClF3NO2
Molecular Weight471.91 g/mol
Exact Mass471.12
IUPAC Name(3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESC=CC[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C26H21ClF3NO2/c1-2-4-18-16-24(17-5-3-6-19(15-17)26(28,29)30)31(25(18)32)21-9-13-23(14-10-21)33-22-11-7-20(27)8-12-22/h2-3,5-15,18,24H,1,4,16H2/t18-,24+/m0/s1
InChIKeyMTLFBIFFWJXZNB-MHECFPHRSA-N
XLogP7.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-chlorophenoxy)phenyl]-1-(3-nitrosopropyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 143702820
3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide
CID 59485935
2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 59486067
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68705698
acetonitrile;1-[4-(4-chlorophenoxy)phenyl]-2-methylidene-5-[3-(trifluoromethyl)phenyl]imidazolidine
CID 143702816
1-[4-(4-chlorophenoxy)phenyl]-2-(sulfinamoylamino)-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole
CID 143702874
1-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-methylidene-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperidine
CID 89265398
tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate
CID 86645369
2-[3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-propylacetamide
CID 68703664
(4S)-3-[5-(4-chlorophenoxy)pyrazin-2-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 59485882
3-(4-chlorophenyl)-1-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68704352
3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 25073620

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 59485752) is (3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is C=CC[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of (3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is MTLFBIFFWJXZNB-MHECFPHRSA-N. The full InChI is InChI=1S/C26H21ClF3NO2/c1-2-4-18-16-24(17-5-3-6-19(15-17)26(28,29)30)31(25(18)32)21-9-13-23(14-10-21)33-22-11-7-20(27)8-12-22/h2-3,5-15,18,24H,1,4,16H2/t18-,24+/m0/s1.
What are the key properties of (3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 471.91 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 59485752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).