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

C15H16F3N3O4 — CID 66879804

IUPAC2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccnc1N1CCC(CC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N3O2.C2HF3O2/c14-9-11-2-1-5-15-13(11)16-6-3-10(4-7-16)8-12(17)18;3-2(4,5)1(6)7/h1-2,5,10H,3-4,6-8H2,(H,17,18);(H,6,7)
InChIKeyDAMULADADGGZDB-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.28
Rot. Bonds3

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

2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 66879804) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is 2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID66879804
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Name2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccnc1N1CCC(CC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N3O2.C2HF3O2/c14-9-11-2-1-5-15-13(11)16-6-3-10(4-7-16)8-12(17)18;3-2(4,5)1(6)7/h1-2,5,10H,3-4,6-8H2,(H,17,18);(H,6,7)
InChIKeyDAMULADADGGZDB-UHFFFAOYSA-N
XLogP2.28
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.28
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-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 66879804) is 2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is N#Cc1cccnc1N1CCC(CC(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DAMULADADGGZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.C2HF3O2/c14-9-11-2-1-5-15-13(11)16-6-3-10(4-7-16)8-12(17)18;3-2(4,5)1(6)7/h1-2,5,10H,3-4,6-8H2,(H,17,18);(H,6,7).
What are the key properties of 2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 359.30 g/mol, XLogP of 2.28, 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-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66879804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).