5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one

C26H17F9N2O2 — CID 90743180

IUPAC5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one
SMILESO=C1/C(=N/c2ccc(C(F)(F)F)cc2)CC(c2cccc(OCC(F)(F)F)c2)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H17F9N2O2/c27-24(28,29)14-39-20-3-1-2-15(12-20)22-13-21(36-18-8-4-16(5-9-18)25(30,31)32)23(38)37(22)19-10-6-17(7-11-19)26(33,34)35/h1-12,22H,13-14H2/b36-21+
InChIKeyHQTQSRDSNYUXHO-QLQYKETESA-N
MW560.42 g/mol
LogP7.92
Rot. Bonds5

About 5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one

5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one (PubChem CID 90743180) has the molecular formula C26H17F9N2O2 and a molecular weight of 560.42 g/mol. Its IUPAC name is 5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one
PubChem CID90743180
Molecular FormulaC26H17F9N2O2
Molecular Weight560.42 g/mol
Exact Mass560.11
IUPAC Name5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one
SMILESO=C1/C(=N/c2ccc(C(F)(F)F)cc2)CC(c2cccc(OCC(F)(F)F)c2)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H17F9N2O2/c27-24(28,29)14-39-20-3-1-2-15(12-20)22-13-21(36-18-8-4-16(5-9-18)25(30,31)32)23(38)37(22)19-10-6-17(7-11-19)26(33,34)35/h1-12,22H,13-14H2/b36-21+
InChIKeyHQTQSRDSNYUXHO-QLQYKETESA-N
XLogP7.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.42
LogP ≤ 57.92
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

(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
1-(4-methylphenyl)-3-(4-methylphenyl)imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 90760164
5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
CID 123998416
(5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 90966876
(5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 91513411
5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
CID 90860907
(5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 90866544
(2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 87581414
(5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 90716404
5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
CID 90872710
(5S)-5-(3-chlorophenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 91403920
(3R,5R)-5-[3-(2-fluoroethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 25107858

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one?
The IUPAC name of 5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one (CID 90743180) is 5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one.
What is the SMILES notation for 5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one?
The canonical SMILES for 5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one is O=C1/C(=N/c2ccc(C(F)(F)F)cc2)CC(c2cccc(OCC(F)(F)F)c2)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one?
The InChIKey is HQTQSRDSNYUXHO-QLQYKETESA-N. The full InChI is InChI=1S/C26H17F9N2O2/c27-24(28,29)14-39-20-3-1-2-15(12-20)22-13-21(36-18-8-4-16(5-9-18)25(30,31)32)23(38)37(22)19-10-6-17(7-11-19)26(33,34)35/h1-12,22H,13-14H2/b36-21+.
What are the key properties of 5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one?
5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one has a molecular weight of 560.42 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one is sourced from PubChem (CID 90743180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).