[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate

C15H20F3N3O2 — CID 174733977

IUPAC[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H20F3N3O2/c1-14(2,3)13(22)23-21-9-7-20(8-10-21)12-6-4-5-11(19-12)15(16,17)18/h4-6H,7-10H2,1-3H3
InChIKeyPODVNDLJFDMFKS-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.73
Rot. Bonds2

About [4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174733977) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is [4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174733977
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H20F3N3O2/c1-14(2,3)13(22)23-21-9-7-20(8-10-21)12-6-4-5-11(19-12)15(16,17)18/h4-6H,7-10H2,1-3H3
InChIKeyPODVNDLJFDMFKS-UHFFFAOYSA-N
XLogP2.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174733977) is [4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(c2cccc(C(F)(F)F)n2)CC1.
What is the InChIKey of [4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is PODVNDLJFDMFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-14(2,3)13(22)23-21-9-7-20(8-10-21)12-6-4-5-11(19-12)15(16,17)18/h4-6H,7-10H2,1-3H3.
What are the key properties of [4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 331.34 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174733977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).