2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate

C20H17F3N4O2 — CID 130467248

IUPAC2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate
SMILESCC1(c2ccc(CCOC(=O)Cc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)N=N1
InChIInChI=1S/C20H17F3N4O2/c1-18(24-25-18)15-6-2-13(3-7-15)10-11-29-17(28)12-14-4-8-16(9-5-14)19(26-27-19)20(21,22)23/h2-9H,10-12H2,1H3
InChIKeyXIXSHCDMBCILGS-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.83
Rot. Bonds7

About 2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate

2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate (PubChem CID 130467248) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate.

Molecular Properties

Compound Name2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate
PubChem CID130467248
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate
SMILESCC1(c2ccc(CCOC(=O)Cc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)N=N1
InChIInChI=1S/C20H17F3N4O2/c1-18(24-25-18)15-6-2-13(3-7-15)10-11-29-17(28)12-14-4-8-16(9-5-14)19(26-27-19)20(21,22)23/h2-9H,10-12H2,1H3
InChIKeyXIXSHCDMBCILGS-UHFFFAOYSA-N
XLogP4.83
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate?
The IUPAC name of 2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate (CID 130467248) is 2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate.
What is the SMILES notation for 2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate?
The canonical SMILES for 2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate is CC1(c2ccc(CCOC(=O)Cc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)N=N1.
What is the InChIKey of 2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate?
The InChIKey is XIXSHCDMBCILGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-18(24-25-18)15-6-2-13(3-7-15)10-11-29-17(28)12-14-4-8-16(9-5-14)19(26-27-19)20(21,22)23/h2-9H,10-12H2,1H3.
What are the key properties of 2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate?
2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate has a molecular weight of 402.38 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyldiazirin-3-yl)phenyl]ethyl 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetate is sourced from PubChem (CID 130467248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).