methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate

C12H14F3N3O2 — CID 67045820

IUPACmethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C(F)(F)F)cn2)CCN1
InChIInChI=1S/C12H14F3N3O2/c1-20-11(19)9-7-18(5-4-16-9)10-3-2-8(6-17-10)12(13,14)15/h2-3,6,9,16H,4-5,7H2,1H3
InChIKeyALRFONMTHLTGOX-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.05
Rot. Bonds2

About methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate

methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate (PubChem CID 67045820) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate
PubChem CID67045820
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Namemethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C(F)(F)F)cn2)CCN1
InChIInChI=1S/C12H14F3N3O2/c1-20-11(19)9-7-18(5-4-16-9)10-3-2-8(6-17-10)12(13,14)15/h2-3,6,9,16H,4-5,7H2,1H3
InChIKeyALRFONMTHLTGOX-UHFFFAOYSA-N
XLogP1.05
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate?
The IUPAC name of methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate (CID 67045820) is methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate?
The canonical SMILES for methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate is COC(=O)C1CN(c2ccc(C(F)(F)F)cn2)CCN1.
What is the InChIKey of methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate?
The InChIKey is ALRFONMTHLTGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-20-11(19)9-7-18(5-4-16-9)10-3-2-8(6-17-10)12(13,14)15/h2-3,6,9,16H,4-5,7H2,1H3.
What are the key properties of methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate?
methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate has a molecular weight of 289.26 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate is sourced from PubChem (CID 67045820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).