(5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one

C25H20ClF3N2O2 — CID 91403920

IUPAC(5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESC[C@@H](/N=C1\C[C@@H](c2cccc(Cl)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C25H20ClF3N2O2/c1-16(17-6-3-2-4-7-17)30-22-15-23(18-8-5-9-19(26)14-18)31(24(22)32)20-10-12-21(13-11-20)33-25(27,28)29/h2-14,16,23H,15H2,1H3/b30-22+/t16-,23+/m1/s1
InChIKeyYAAQDBABEZRDRZ-ZMSYLSLWSA-N
MW472.89 g/mol
LogP6.92
Rot. Bonds5

About (5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one

(5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one (PubChem CID 91403920) has the molecular formula C25H20ClF3N2O2 and a molecular weight of 472.89 g/mol. Its IUPAC name is (5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
PubChem CID91403920
Molecular FormulaC25H20ClF3N2O2
Molecular Weight472.89 g/mol
Exact Mass472.12
IUPAC Name(5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESC[C@@H](/N=C1\C[C@@H](c2cccc(Cl)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C25H20ClF3N2O2/c1-16(17-6-3-2-4-7-17)30-22-15-23(18-8-5-9-19(26)14-18)31(24(22)32)20-10-12-21(13-11-20)33-25(27,28)29/h2-14,16,23H,15H2,1H3/b30-22+/t16-,23+/m1/s1
InChIKeyYAAQDBABEZRDRZ-ZMSYLSLWSA-N
XLogP6.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 56.92
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)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 90716404
(5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 91513411
(5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 90966876
5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
CID 90872710
(5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 90866544
5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
CID 123998416
1-(4-methylphenyl)-3-(4-methylphenyl)imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 90760164
(5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
CID 123798312
5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
CID 90860907
6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one
CID 2800817
(5R)-1-(4-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 70821754
1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one
CID 87523134

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one (CID 91403920) is (5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one is C[C@@H](/N=C1\C[C@@H](c2cccc(Cl)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccccc1.
What is the InChIKey of (5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is YAAQDBABEZRDRZ-ZMSYLSLWSA-N. The full InChI is InChI=1S/C25H20ClF3N2O2/c1-16(17-6-3-2-4-7-17)30-22-15-23(18-8-5-9-19(26)14-18)31(24(22)32)20-10-12-21(13-11-20)33-25(27,28)29/h2-14,16,23H,15H2,1H3/b30-22+/t16-,23+/m1/s1.
What are the key properties of (5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
(5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 472.89 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 91403920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).