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'}

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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).