ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate

C15H16F3N3O2 — CID 162681755

IUPACethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H16F3N3O2/c1-2-23-14(22)10-3-5-21(6-4-10)11-7-12(15(16,17)18)13(8-19)20-9-11/h7,9-10H,2-6H2,1H3
InChIKeyZMSMFIXCPHLCSJ-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.75
Rot. Bonds3

About ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate

ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate (PubChem CID 162681755) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate
PubChem CID162681755
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Nameethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H16F3N3O2/c1-2-23-14(22)10-3-5-21(6-4-10)11-7-12(15(16,17)18)13(8-19)20-9-11/h7,9-10H,2-6H2,1H3
InChIKeyZMSMFIXCPHLCSJ-UHFFFAOYSA-N
XLogP2.75
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-cyano-4-pyridinyl)piperidine-4-carboxylate
CID 62492327
5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 170067326
ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
CID 155926288
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
ethane;ethyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 143917578
ethyl 1-[6-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 122281740
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
CID 87069603
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
ethyl 1-(4-amino-2-pyridinyl)piperidine-4-carboxylate
CID 68568819

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate (CID 162681755) is ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C#N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate?
The InChIKey is ZMSMFIXCPHLCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-2-23-14(22)10-3-5-21(6-4-10)11-7-12(15(16,17)18)13(8-19)20-9-11/h7,9-10H,2-6H2,1H3.
What are the key properties of ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate has a molecular weight of 327.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 162681755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).