2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone

C19H23F3N4O2 — CID 167746632

IUPAC2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone
SMILESO=C(COC1(c2ccccc2)CNC1)N1CCCCC1CC1(C(F)(F)F)N=N1
InChIInChI=1S/C19H23F3N4O2/c20-19(21,22)18(24-25-18)10-15-8-4-5-9-26(15)16(27)11-28-17(12-23-13-17)14-6-2-1-3-7-14/h1-3,6-7,15,23H,4-5,8-13H2
InChIKeyADCXKTHLEQXJOG-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.00
Rot. Bonds6

About 2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone

2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 167746632) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone
PubChem CID167746632
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone
SMILESO=C(COC1(c2ccccc2)CNC1)N1CCCCC1CC1(C(F)(F)F)N=N1
InChIInChI=1S/C19H23F3N4O2/c20-19(21,22)18(24-25-18)10-15-8-4-5-9-26(15)16(27)11-28-17(12-23-13-17)14-6-2-1-3-7-14/h1-3,6-7,15,23H,4-5,8-13H2
InChIKeyADCXKTHLEQXJOG-UHFFFAOYSA-N
XLogP3.00
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl]acetic acid
CID 61009964
1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone
CID 116639088
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 119468063
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708962
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708959
[2-(hydroxymethyl)piperidin-1-yl]-(1-phenylcyclobutyl)methanone
CID 43421113
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124700114
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124702251
1-[2-(aminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119468531
(2-ethylpiperidin-1-yl)-(1-phenylcyclobutyl)methanone
CID 110487740
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 113265479
1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 14810975

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone (CID 167746632) is 2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone is O=C(COC1(c2ccccc2)CNC1)N1CCCCC1CC1(C(F)(F)F)N=N1.
What is the InChIKey of 2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is ADCXKTHLEQXJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c20-19(21,22)18(24-25-18)10-15-8-4-5-9-26(15)16(27)11-28-17(12-23-13-17)14-6-2-1-3-7-14/h1-3,6-7,15,23H,4-5,8-13H2.
What are the key properties of 2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone?
2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 396.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylazetidin-3-yl)oxy-1-[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167746632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).