1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one

C28H18F3N3O2 — CID 172517148

IUPAC1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one
SMILESO=C1CN1c1cc(-c2ccc(-c3cccc(-c4ccccc4C(F)(F)F)n3)cc2)cc(N2CC2=O)c1
InChIInChI=1S/C28H18F3N3O2/c29-28(30,31)23-5-2-1-4-22(23)25-7-3-6-24(32-25)18-10-8-17(9-11-18)19-12-20(33-15-26(33)35)14-21(13-19)34-16-27(34)36/h1-14H,15-16H2
InChIKeyQYHDRNMZZKTRQL-UHFFFAOYSA-N
MW485.47 g/mol
LogP5.79
Rot. Bonds5

About 1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one

1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one (PubChem CID 172517148) has the molecular formula C28H18F3N3O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one.

Molecular Properties

Compound Name1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one
PubChem CID172517148
Molecular FormulaC28H18F3N3O2
Molecular Weight485.47 g/mol
Exact Mass485.14
IUPAC Name1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one
SMILESO=C1CN1c1cc(-c2ccc(-c3cccc(-c4ccccc4C(F)(F)F)n3)cc2)cc(N2CC2=O)c1
InChIInChI=1S/C28H18F3N3O2/c29-28(30,31)23-5-2-1-4-22(23)25-7-3-6-24(32-25)18-10-8-17(9-11-18)19-12-20(33-15-26(33)35)14-21(13-19)34-16-27(34)36/h1-14H,15-16H2
InChIKeyQYHDRNMZZKTRQL-UHFFFAOYSA-N
XLogP5.79
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-2,5-bis[2-(trifluoromethyl)phenyl]phenyl]pyridine
CID 89005561
1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 176828076
1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one
CID 176828028
1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
CID 176828115
4-cyclopropyl-1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole
CID 162556159
(4-methylpiperidin-1-yl)-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
CID 58211071
4-methoxy-2,6-bis[2-(trifluoromethyl)phenyl]pyridine
CID 134618215
4-phenyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one
CID 20626317
1-[4-(3-propan-2-ylsulfonylphenyl)phenyl]-4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazole
CID 59251628
4,6-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 118817860
4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
CID 11493928
2,4-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 174722117

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one?
The IUPAC name of 1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one (CID 172517148) is 1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one.
What is the SMILES notation for 1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one?
The canonical SMILES for 1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one is O=C1CN1c1cc(-c2ccc(-c3cccc(-c4ccccc4C(F)(F)F)n3)cc2)cc(N2CC2=O)c1.
What is the InChIKey of 1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one?
The InChIKey is QYHDRNMZZKTRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N3O2/c29-28(30,31)23-5-2-1-4-22(23)25-7-3-6-24(32-25)18-10-8-17(9-11-18)19-12-20(33-15-26(33)35)14-21(13-19)34-16-27(34)36/h1-14H,15-16H2.
What are the key properties of 1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one?
1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one has a molecular weight of 485.47 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one is sourced from PubChem (CID 172517148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).