[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate

C12H13F3N4O4 — CID 71547228

IUPAC[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
SMILESO=C(CO[N+](=O)[O-])N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H13F3N4O4/c13-12(14,15)9-1-2-10(16-7-9)17-3-5-18(6-4-17)11(20)8-23-19(21)22/h1-2,7H,3-6,8H2
InChIKeyPDURZZIZUIDUTQ-UHFFFAOYSA-N
MW334.25 g/mol
LogP0.96
Rot. Bonds4

About [2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate

[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate (PubChem CID 71547228) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is [2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate.

Molecular Properties

Compound Name[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
PubChem CID71547228
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
SMILESO=C(CO[N+](=O)[O-])N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H13F3N4O4/c13-12(14,15)9-1-2-10(16-7-9)17-3-5-18(6-4-17)11(20)8-23-19(21)22/h1-2,7H,3-6,8H2
InChIKeyPDURZZIZUIDUTQ-UHFFFAOYSA-N
XLogP0.96
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 8504159
2-(4-chlorophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772499
2-[7-nitro-8-(trifluoromethyl)naphthalen-2-yl]oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 90149823
2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 55733510
2-(4-propan-2-ylphenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 27809887
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 56510813
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307
3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 78848115

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate?
The IUPAC name of [2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate (CID 71547228) is [2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate.
What is the SMILES notation for [2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate?
The canonical SMILES for [2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate is O=C(CO[N+](=O)[O-])N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate?
The InChIKey is PDURZZIZUIDUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c13-12(14,15)9-1-2-10(16-7-9)17-3-5-18(6-4-17)11(20)8-23-19(21)22/h1-2,7H,3-6,8H2.
What are the key properties of [2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate?
[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate has a molecular weight of 334.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate is sourced from PubChem (CID 71547228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).