2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one

C19H20F3N5O2 — CID 70289100

IUPAC2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one
SMILESO=C1Nc2cnccc2ON1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H20F3N5O2/c20-19(21,22)14-2-1-3-15(12-14)26-9-6-25(7-10-26)8-11-27-18(28)24-16-13-23-5-4-17(16)29-27/h1-5,12-13H,6-11H2,(H,24,28)
InChIKeyGFNZJVHEBDUNNK-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.06
Rot. Bonds4

About 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one

2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one (PubChem CID 70289100) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one.

Molecular Properties

Compound Name2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one
PubChem CID70289100
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one
SMILESO=C1Nc2cnccc2ON1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H20F3N5O2/c20-19(21,22)14-2-1-3-15(12-14)26-9-6-25(7-10-26)8-11-27-18(28)24-16-13-23-5-4-17(16)29-27/h1-5,12-13H,6-11H2,(H,24,28)
InChIKeyGFNZJVHEBDUNNK-UHFFFAOYSA-N
XLogP3.06
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-imidazol-2-one
CID 143125296
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 78893189
1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]quinoxalin-2-one
CID 139617050
1-(3-methyl-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine;trihydrochloride
CID 3060365
1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-indol-2-one
CID 10157148
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135569887
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one?
The IUPAC name of 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one (CID 70289100) is 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one.
What is the SMILES notation for 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one?
The canonical SMILES for 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one is O=C1Nc2cnccc2ON1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one?
The InChIKey is GFNZJVHEBDUNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c20-19(21,22)14-2-1-3-15(12-14)26-9-6-25(7-10-26)8-11-27-18(28)24-16-13-23-5-4-17(16)29-27/h1-5,12-13H,6-11H2,(H,24,28).
What are the key properties of 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one?
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one has a molecular weight of 407.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4H-pyrido[3,4-e][1,2,4]oxadiazin-3-one is sourced from PubChem (CID 70289100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).