5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one

C26H16F10N2O4 — CID 123998416

IUPAC5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
SMILESO=C1/C(=N/c2ccc(OC(F)(F)F)cc2)CC(c2cccc(OC(F)(F)C(F)F)c2)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H16F10N2O4/c27-23(28)24(29,30)40-19-3-1-2-14(12-19)21-13-20(37-15-4-8-17(9-5-15)41-25(31,32)33)22(39)38(21)16-6-10-18(11-7-16)42-26(34,35)36/h1-12,21,23H,13H2/b37-20+
InChIKeyNUWVLDASGCJEAL-HASSKWOGSA-N
MW610.40 g/mol
LogP7.97
Rot. Bonds8

About 5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one

5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one (PubChem CID 123998416) has the molecular formula C26H16F10N2O4 and a molecular weight of 610.40 g/mol. Its IUPAC name is 5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
PubChem CID123998416
Molecular FormulaC26H16F10N2O4
Molecular Weight610.40 g/mol
Exact Mass610.10
IUPAC Name5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
SMILESO=C1/C(=N/c2ccc(OC(F)(F)F)cc2)CC(c2cccc(OC(F)(F)C(F)F)c2)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H16F10N2O4/c27-23(28)24(29,30)40-19-3-1-2-14(12-19)21-13-20(37-15-4-8-17(9-5-15)41-25(31,32)33)22(39)38(21)16-6-10-18(11-7-16)42-26(34,35)36/h1-12,21,23H,13H2/b37-20+
InChIKeyNUWVLDASGCJEAL-HASSKWOGSA-N
XLogP7.97
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.40
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-(4-methylphenyl)imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 90760164
5-(3,5-difluorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one
CID 90860907
5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]iminopyrrolidin-2-one
CID 90743180
(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
(5R)-3-[(1R)-1-(4-chlorophenyl)ethyl]imino-5-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 91513411
5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
CID 90872710
(5R)-5-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 90966876
(5R)-1-(4-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 70821754
(5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
CID 123798312
6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one
CID 2800817
1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 154983267

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one?
The IUPAC name of 5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one (CID 123998416) is 5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one.
What is the SMILES notation for 5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one?
The canonical SMILES for 5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one is O=C1/C(=N/c2ccc(OC(F)(F)F)cc2)CC(c2cccc(OC(F)(F)C(F)F)c2)N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one?
The InChIKey is NUWVLDASGCJEAL-HASSKWOGSA-N. The full InChI is InChI=1S/C26H16F10N2O4/c27-23(28)24(29,30)40-19-3-1-2-14(12-19)21-13-20(37-15-4-8-17(9-5-15)41-25(31,32)33)22(39)38(21)16-6-10-18(11-7-16)42-26(34,35)36/h1-12,21,23H,13H2/b37-20+.
What are the key properties of 5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one?
5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one has a molecular weight of 610.40 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]iminopyrrolidin-2-one is sourced from PubChem (CID 123998416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).