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

C26H19ClF6N2O2 — CID 91513411

IUPAC(5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESC[C@@H](/N=C1\C[C@H](c2cccc(OC(F)(F)F)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClF6N2O2/c1-15(16-5-9-19(27)10-6-16)34-22-14-23(17-3-2-4-21(13-17)37-26(31,32)33)35(24(22)36)20-11-7-18(8-12-20)25(28,29)30/h2-13,15,23H,14H2,1H3/b34-22+/t15-,23-/m1/s1
InChIKeyLOHQUORXYSPYSY-LVOOHERZSA-N
MW540.89 g/mol
LogP7.94
Rot. Bonds5

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

(5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 91513411) has the molecular formula C26H19ClF6N2O2 and a molecular weight of 540.89 g/mol. Its IUPAC name is (5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID91513411
Molecular FormulaC26H19ClF6N2O2
Molecular Weight540.89 g/mol
Exact Mass540.10
IUPAC Name(5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESC[C@@H](/N=C1\C[C@H](c2cccc(OC(F)(F)F)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClF6N2O2/c1-15(16-5-9-19(27)10-6-16)34-22-14-23(17-3-2-4-21(13-17)37-26(31,32)33)35(24(22)36)20-11-7-18(8-12-20)25(28,29)30/h2-13,15,23H,14H2,1H3/b34-22+/t15-,23-/m1/s1
InChIKeyLOHQUORXYSPYSY-LVOOHERZSA-N
XLogP7.94
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.89
LogP ≤ 57.94
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

(5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 90966876
(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
(5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 90866544
(2R)-4-[(2S)-2-(4-chlorophenyl)propyl]-2-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 59153204
1-(4-methylphenyl)-3-(4-methylphenyl)imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 90760164
5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one
CID 90743180
5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
CID 123998416
5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
CID 90872710
(5R)-1-(4-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 70821754
(3R,5R)-1-(4-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
CID 24989714
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 91513411) is (5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is C[C@@H](/N=C1\C[C@H](c2cccc(OC(F)(F)F)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccc(Cl)cc1.
What is the InChIKey of (5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is LOHQUORXYSPYSY-LVOOHERZSA-N. The full InChI is InChI=1S/C26H19ClF6N2O2/c1-15(16-5-9-19(27)10-6-16)34-22-14-23(17-3-2-4-21(13-17)37-26(31,32)33)35(24(22)36)20-11-7-18(8-12-20)25(28,29)30/h2-13,15,23H,14H2,1H3/b34-22+/t15-,23-/m1/s1.
What are the key properties of (5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 540.89 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 91513411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).