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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Related Compounds

Ethyl 4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 2928555
Ethyl 4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]piperidine-1-carboxylate
CID 3411911
1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)piperazine
CID 667619
2-Chloro-1-(4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)ethan-1-one
CID 735808
2-{1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinylidene}acetic acid
CID 1477081
2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-2-methylpropanamide
CID 1478431
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-1H-pyrrole-2,5-dione
CID 1486292
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-5-[(dimethylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2767259
2-Chloro-N-(2-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)amino)ethyl)acetamide
CID 2773479
N-(2-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}ethyl)urea
CID 3822186
N-(tert-butylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 5701540
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-3-pyrrolidinecarbaldehyde O-methyloxime
CID 9625782

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).