(5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C26H23F3N2O2 — CID 90966876

IUPAC(5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCOc1cccc([C@H]2C/C(=N\[C@H](C)c3ccccc3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H23F3N2O2/c1-17(18-7-4-3-5-8-18)30-23-16-24(19-9-6-10-22(15-19)33-2)31(25(23)32)21-13-11-20(12-14-21)26(27,28)29/h3-15,17,24H,16H2,1-2H3/b30-23+/t17-,24-/m1/s1
InChIKeyZDAGZTJXORVIOI-JHKJFEKJSA-N
MW452.48 g/mol
LogP6.39
Rot. Bonds5

About (5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

(5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 90966876) has the molecular formula C26H23F3N2O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is (5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID90966876
Molecular FormulaC26H23F3N2O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name(5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCOc1cccc([C@H]2C/C(=N\[C@H](C)c3ccccc3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H23F3N2O2/c1-17(18-7-4-3-5-8-18)30-23-16-24(19-9-6-10-22(15-19)33-2)31(25(23)32)21-13-11-20(12-14-21)26(27,28)29/h3-15,17,24H,16H2,1-2H3/b30-23+/t17-,24-/m1/s1
InChIKeyZDAGZTJXORVIOI-JHKJFEKJSA-N
XLogP6.39
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 90866544
(5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 91513411
(5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 90716404
(5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 91403920
5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one
CID 90743180
(5R)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
CID 91517028
(3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 25107858
1-(4-methylphenyl)-3-(4-methylphenyl)imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 90760164
(3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 87200336
5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
CID 123998416
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699642
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699588

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 90966876) is (5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is COc1cccc([C@H]2C/C(=N\[C@H](C)c3ccccc3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is ZDAGZTJXORVIOI-JHKJFEKJSA-N. The full InChI is InChI=1S/C26H23F3N2O2/c1-17(18-7-4-3-5-8-18)30-23-16-24(19-9-6-10-22(15-19)33-2)31(25(23)32)21-13-11-20(12-14-21)26(27,28)29/h3-15,17,24H,16H2,1-2H3/b30-23+/t17-,24-/m1/s1.
What are the key properties of (5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 452.48 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 90966876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).