acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate

C15H16F3N3O4 — CID 66879710

IUPACacetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.N#Cc1ccc(N2CCC(OC(=O)C(F)(F)F)CC2)nc1
InChIInChI=1S/C13H12F3N3O2.C2H4O2/c14-13(15,16)12(20)21-10-3-5-19(6-4-10)11-2-1-9(7-17)8-18-11;1-2(3)4/h1-2,8,10H,3-6H2;1H3,(H,3,4)
InChIKeyQWPLBTPPADSEBL-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.12
Rot. Bonds2

About acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate

acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 66879710) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID66879710
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Nameacetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.N#Cc1ccc(N2CCC(OC(=O)C(F)(F)F)CC2)nc1
InChIInChI=1S/C13H12F3N3O2.C2H4O2/c14-13(15,16)12(20)21-10-3-5-19(6-4-10)11-2-1-9(7-17)8-18-11;1-2(3)4/h1-2,8,10H,3-6H2;1H3,(H,3,4)
InChIKeyQWPLBTPPADSEBL-UHFFFAOYSA-N
XLogP2.12
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 66879710) is acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate is CC(=O)O.N#Cc1ccc(N2CCC(OC(=O)C(F)(F)F)CC2)nc1.
What is the InChIKey of acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is QWPLBTPPADSEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2.C2H4O2/c14-13(15,16)12(20)21-10-3-5-19(6-4-10)11-2-1-9(7-17)8-18-11;1-2(3)4/h1-2,8,10H,3-6H2;1H3,(H,3,4).
What are the key properties of acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 359.30 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-(5-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66879710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).