1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone

C18H17F3N4O3 — CID 9184210

IUPAC1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N4O3/c1-12(26)13-2-4-15(16(10-13)25(27)28)23-6-8-24(9-7-23)17-5-3-14(11-22-17)18(19,20)21/h2-5,10-11H,6-9H2,1H3
InChIKeyGMMSZNNBEXKJJL-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.54
Rot. Bonds4

About 1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone

1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 9184210) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone
PubChem CID9184210
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N4O3/c1-12(26)13-2-4-15(16(10-13)25(27)28)23-6-8-24(9-7-23)17-5-3-14(11-22-17)18(19,20)21/h2-5,10-11H,6-9H2,1H3
InChIKeyGMMSZNNBEXKJJL-UHFFFAOYSA-N
XLogP3.54
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.54
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

1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 71903865
1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone
CID 133281286
4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide
CID 45352864
2-(3-acetylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731898
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55364600
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 24603441
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 6415702
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone (CID 9184210) is 1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is GMMSZNNBEXKJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-12(26)13-2-4-15(16(10-13)25(27)28)23-6-8-24(9-7-23)17-5-3-14(11-22-17)18(19,20)21/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone?
1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 394.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 9184210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).