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

C20H11F6N3O3 — CID 172517336

IUPAC1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one
SMILESO=C1CN1c1cc(N2CC2=O)c(N2CC2=O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H11F6N3O3/c21-19(22,23)10-1-9(2-11(3-10)20(24,25)26)12-4-14(28-7-17(28)31)15(29-8-18(29)32)5-13(12)27-6-16(27)30/h1-5H,6-8H2
InChIKeyKHDRCEISFCZPBO-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.43
Rot. Bonds4

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

1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one (PubChem CID 172517336) has the molecular formula C20H11F6N3O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is 1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one.

Molecular Properties

Compound Name1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one
PubChem CID172517336
Molecular FormulaC20H11F6N3O3
Molecular Weight455.31 g/mol
Exact Mass455.07
IUPAC Name1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one
SMILESO=C1CN1c1cc(N2CC2=O)c(N2CC2=O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H11F6N3O3/c21-19(22,23)10-1-9(2-11(3-10)20(24,25)26)12-4-14(28-7-17(28)31)15(29-8-18(29)32)5-13(12)27-6-16(27)30/h1-5H,6-8H2
InChIKeyKHDRCEISFCZPBO-UHFFFAOYSA-N
XLogP3.43
TPSA60.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.43
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

1-[2-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one
CID 172517412
1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2807570
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 88826214
3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one
CID 114763706
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene
CID 163637967
5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 87843112
8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione
CID 163673157
4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole
CID 102137369
1-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 64955693
3-(3-chloro-2-fluorophenyl)-5-(trifluoromethyl)aniline
CID 171392137
1-[2-chloro-4-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 64956068

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one?
The IUPAC name of 1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one (CID 172517336) is 1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one.
What is the SMILES notation for 1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one?
The canonical SMILES for 1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one is O=C1CN1c1cc(N2CC2=O)c(N2CC2=O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one?
The InChIKey is KHDRCEISFCZPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N3O3/c21-19(22,23)10-1-9(2-11(3-10)20(24,25)26)12-4-14(28-7-17(28)31)15(29-8-18(29)32)5-13(12)27-6-16(27)30/h1-5H,6-8H2.
What are the key properties of 1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one?
1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one has a molecular weight of 455.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(2-oxoaziridin-1-yl)phenyl]aziridin-2-one is sourced from PubChem (CID 172517336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).