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

C17H20F3N3O4 — CID 66879834

IUPAC2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(C#N)c(N2CCC(CC(=O)O)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O2.C2HF3O2/c1-10-7-11(2)17-15(13(10)9-16)18-5-3-12(4-6-18)8-14(19)20;3-2(4,5)1(6)7/h7,12H,3-6,8H2,1-2H3,(H,19,20);(H,6,7)
InChIKeyJWPULDJFHFKTOT-UHFFFAOYSA-N
MW387.36 g/mol
LogP2.89
Rot. Bonds3

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

2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 66879834) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID66879834
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Name2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(C#N)c(N2CCC(CC(=O)O)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O2.C2HF3O2/c1-10-7-11(2)17-15(13(10)9-16)18-5-3-12(4-6-18)8-14(19)20;3-2(4,5)1(6)7/h7,12H,3-6,8H2,1-2H3,(H,19,20);(H,6,7)
InChIKeyJWPULDJFHFKTOT-UHFFFAOYSA-N
XLogP2.89
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 66879834) is 2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is Cc1cc(C)c(C#N)c(N2CCC(CC(=O)O)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JWPULDJFHFKTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2.C2HF3O2/c1-10-7-11(2)17-15(13(10)9-16)18-5-3-12(4-6-18)8-14(19)20;3-2(4,5)1(6)7/h7,12H,3-6,8H2,1-2H3,(H,19,20);(H,6,7).
What are the key properties of 2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 387.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66879834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).