acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate

C16H18F3N3O4 — CID 66879573

IUPACacetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.Cc1ccc(C#N)c(N2CCC(OC(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C14H14F3N3O2.C2H4O2/c1-9-2-3-10(8-18)12(19-9)20-6-4-11(5-7-20)22-13(21)14(15,16)17;1-2(3)4/h2-3,11H,4-7H2,1H3;1H3,(H,3,4)
InChIKeyLYTPHDLXRUCJTH-UHFFFAOYSA-N
MW373.33 g/mol
LogP2.43
Rot. Bonds2

About acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate

acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 66879573) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID66879573
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Nameacetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.Cc1ccc(C#N)c(N2CCC(OC(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C14H14F3N3O2.C2H4O2/c1-9-2-3-10(8-18)12(19-9)20-6-4-11(5-7-20)22-13(21)14(15,16)17;1-2(3)4/h2-3,11H,4-7H2,1H3;1H3,(H,3,4)
InChIKeyLYTPHDLXRUCJTH-UHFFFAOYSA-N
XLogP2.43
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 66879573) is acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate is CC(=O)O.Cc1ccc(C#N)c(N2CCC(OC(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is LYTPHDLXRUCJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2.C2H4O2/c1-9-2-3-10(8-18)12(19-9)20-6-4-11(5-7-20)22-13(21)14(15,16)17;1-2(3)4/h2-3,11H,4-7H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 373.33 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66879573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).