ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C13H15ClF3N3O2 — CID 4024930

IUPACethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H15ClF3N3O2/c1-2-22-12(21)20-5-3-19(4-6-20)11-10(14)7-9(8-18-11)13(15,16)17/h7-8H,2-6H2,1H3
InChIKeyNGVRRHACCKCKML-UHFFFAOYSA-N
MW337.73 g/mol
LogP3.03
Rot. Bonds2

About ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 4024930) has the molecular formula C13H15ClF3N3O2 and a molecular weight of 337.73 g/mol. Its IUPAC name is ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID4024930
Molecular FormulaC13H15ClF3N3O2
Molecular Weight337.73 g/mol
Exact Mass337.08
IUPAC Nameethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H15ClF3N3O2/c1-2-22-12(21)20-5-3-19(4-6-20)11-10(14)7-9(8-18-11)13(15,16)17/h7-8H,2-6H2,1H3
InChIKeyNGVRRHACCKCKML-UHFFFAOYSA-N
XLogP3.03
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 4024930) is ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NGVRRHACCKCKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O2/c1-2-22-12(21)20-5-3-19(4-6-20)11-10(14)7-9(8-18-11)13(15,16)17/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 337.73 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 4024930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).