2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C17H21F3N6O2 — CID 146219381

IUPAC2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILES[N-]=[N+]=NCC1CCC(CC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)O1
InChIInChI=1S/C17H21F3N6O2/c18-17(19,20)12-1-4-15(22-10-12)25-5-7-26(8-6-25)16(27)9-13-2-3-14(28-13)11-23-24-21/h1,4,10,13-14H,2-3,5-9,11H2
InChIKeyPOWONESGORSVNU-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.00
Rot. Bonds5

About 2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 146219381) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID146219381
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILES[N-]=[N+]=NCC1CCC(CC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)O1
InChIInChI=1S/C17H21F3N6O2/c18-17(19,20)12-1-4-15(22-10-12)25-5-7-26(8-6-25)16(27)9-13-2-3-14(28-13)11-23-24-21/h1,4,10,13-14H,2-3,5-9,11H2
InChIKeyPOWONESGORSVNU-UHFFFAOYSA-N
XLogP3.00
TPSA94.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one
CID 154826239
5-[[5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 151208733
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
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
2-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772449
[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
CID 71547228
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307
(2,6-dimethylmorpholin-4-yl)-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 17447797
2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 55414537

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 146219381) is 2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is [N-]=[N+]=NCC1CCC(CC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)O1.
What is the InChIKey of 2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is POWONESGORSVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c18-17(19,20)12-1-4-15(22-10-12)25-5-7-26(8-6-25)16(27)9-13-2-3-14(28-13)11-23-24-21/h1,4,10,13-14H,2-3,5-9,11H2.
What are the key properties of 2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 398.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 146219381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).