2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone

C18H20BrF3N4O — CID 167955701

IUPAC2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone
SMILESO=C(CC1(c2ccc(Br)cc2)CNC1)N1CCCCC1C1(C(F)(F)F)N=N1
InChIInChI=1S/C18H20BrF3N4O/c19-13-6-4-12(5-7-13)16(10-23-11-16)9-15(27)26-8-2-1-3-14(26)17(24-25-17)18(20,21)22/h4-7,14,23H,1-3,8-11H2
InChIKeyVMCFGBQLVFXEJH-UHFFFAOYSA-N
MW445.28 g/mol
LogP3.79
Rot. Bonds4

About 2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone

2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone (PubChem CID 167955701) has the molecular formula C18H20BrF3N4O and a molecular weight of 445.28 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone
PubChem CID167955701
Molecular FormulaC18H20BrF3N4O
Molecular Weight445.28 g/mol
Exact Mass444.08
IUPAC Name2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone
SMILESO=C(CC1(c2ccc(Br)cc2)CNC1)N1CCCCC1C1(C(F)(F)F)N=N1
InChIInChI=1S/C18H20BrF3N4O/c19-13-6-4-12(5-7-13)16(10-23-11-16)9-15(27)26-8-2-1-3-14(26)17(24-25-17)18(20,21)22/h4-7,14,23H,1-3,8-11H2
InChIKeyVMCFGBQLVFXEJH-UHFFFAOYSA-N
XLogP3.79
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone (CID 167955701) is 2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone is O=C(CC1(c2ccc(Br)cc2)CNC1)N1CCCCC1C1(C(F)(F)F)N=N1.
What is the InChIKey of 2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is VMCFGBQLVFXEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF3N4O/c19-13-6-4-12(5-7-13)16(10-23-11-16)9-15(27)26-8-2-1-3-14(26)17(24-25-17)18(20,21)22/h4-7,14,23H,1-3,8-11H2.
What are the key properties of 2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone?
2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 445.28 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)azetidin-3-yl]-1-[2-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167955701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).