pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C16H18F3N3O2 — CID 6734369

IUPACpent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC#CCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H18F3N3O2/c1-2-3-4-11-24-15(23)22-9-7-21(8-10-22)14-6-5-13(12-20-14)16(17,18)19/h5-6,12H,2,7-11H2,1H3
InChIKeyJOLFSNVPJNKBLA-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.77
Rot. Bonds2

About pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6734369) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6734369
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Namepent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC#CCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H18F3N3O2/c1-2-3-4-11-24-15(23)22-9-7-21(8-10-22)14-6-5-13(12-20-14)16(17,18)19/h5-6,12H,2,7-11H2,1H3
InChIKeyJOLFSNVPJNKBLA-UHFFFAOYSA-N
XLogP2.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate
CID 11149707
Org-13011
CID 9907401
Ethyl 4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 2928555
4-Oxo-4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}butanoic acid
CID 2741588
N-tert-butyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarboxamide
CID 2741632
Tert-butyl 4-(1-(pyridin-2-yl)piperidin-4-yl)piperidine-1-carboxylate
CID 54587812
[1-(5-Fluoro-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487906
Methyl 2-pyridin-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 3234757
Ethyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 4024930
2,2-Dimethyl-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}propan-1-one
CID 2741559
3-[5-[2-(3-Fluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 53493232
5-Tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493356

Frequently Asked Questions

What is the IUPAC name of pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6734369) is pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CCC#CCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JOLFSNVPJNKBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-2-3-4-11-24-15(23)22-9-7-21(8-10-22)14-6-5-13(12-20-14)16(17,18)19/h5-6,12H,2,7-11H2,1H3.
What are the key properties of pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-ynyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6734369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).