2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone

C12H16F3N5O3 — CID 71858340

IUPAC2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCn1cnc([N+](=O)[O-])c1NCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3N5O3/c1-18-7-17-10(20(22)23)9(18)16-6-8-2-4-19(5-3-8)11(21)12(13,14)15/h7-8,16H,2-6H2,1H3
InChIKeyUFOZWLUGKUUFFN-UHFFFAOYSA-N
MW335.29 g/mol
LogP1.54
Rot. Bonds4

About 2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone (PubChem CID 71858340) has the molecular formula C12H16F3N5O3 and a molecular weight of 335.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone
PubChem CID71858340
Molecular FormulaC12H16F3N5O3
Molecular Weight335.29 g/mol
Exact Mass335.12
IUPAC Name2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCn1cnc([N+](=O)[O-])c1NCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3N5O3/c1-18-7-17-10(20(22)23)9(18)16-6-8-2-4-19(5-3-8)11(21)12(13,14)15/h7-8,16H,2-6H2,1H3
InChIKeyUFOZWLUGKUUFFN-UHFFFAOYSA-N
XLogP1.54
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone (CID 71858340) is 2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone is Cn1cnc([N+](=O)[O-])c1NCC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is UFOZWLUGKUUFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O3/c1-18-7-17-10(20(22)23)9(18)16-6-8-2-4-19(5-3-8)11(21)12(13,14)15/h7-8,16H,2-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 335.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71858340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).