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

C16H18F3N3O4 — CID 66879576

IUPAC2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C#N)c(N2CCC(CC(=O)O)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O2.C2HF3O2/c1-10-2-3-12(9-15)14(16-10)17-6-4-11(5-7-17)8-13(18)19;3-2(4,5)1(6)7/h2-3,11H,4-8H2,1H3,(H,18,19);(H,6,7)
InChIKeyYGDFVRMKXHQOQT-UHFFFAOYSA-N
MW373.33 g/mol
LogP2.59
Rot. Bonds3

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

2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 66879576) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID66879576
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C#N)c(N2CCC(CC(=O)O)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O2.C2HF3O2/c1-10-2-3-12(9-15)14(16-10)17-6-4-11(5-7-17)8-13(18)19;3-2(4,5)1(6)7/h2-3,11H,4-8H2,1H3,(H,18,19);(H,6,7)
InChIKeyYGDFVRMKXHQOQT-UHFFFAOYSA-N
XLogP2.59
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.59
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-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 66879576) is 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is Cc1ccc(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-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YGDFVRMKXHQOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.C2HF3O2/c1-10-2-3-12(9-15)14(16-10)17-6-4-11(5-7-17)8-13(18)19;3-2(4,5)1(6)7/h2-3,11H,4-8H2,1H3,(H,18,19);(H,6,7).
What are the key properties of 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 373.33 g/mol, XLogP of 2.59, 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-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66879576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).