2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

C14H18F3N3O4 — CID 66881162

IUPAC2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1nccc(N2CCC(CC(=O)O)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O2.C2HF3O2/c1-9-13-5-2-11(14-9)15-6-3-10(4-7-15)8-12(16)17;3-2(4,5)1(6)7/h2,5,10H,3-4,6-8H2,1H3,(H,16,17);(H,6,7)
InChIKeyCRFIKIHGRGQNEK-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.11
Rot. Bonds3

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

2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 66881162) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID66881162
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1nccc(N2CCC(CC(=O)O)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O2.C2HF3O2/c1-9-13-5-2-11(14-9)15-6-3-10(4-7-15)8-12(16)17;3-2(4,5)1(6)7/h2,5,10H,3-4,6-8H2,1H3,(H,16,17);(H,6,7)
InChIKeyCRFIKIHGRGQNEK-UHFFFAOYSA-N
XLogP2.11
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 66881162) is 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is Cc1nccc(N2CCC(CC(=O)O)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CRFIKIHGRGQNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2.C2HF3O2/c1-9-13-5-2-11(14-9)15-6-3-10(4-7-15)8-12(16)17;3-2(4,5)1(6)7/h2,5,10H,3-4,6-8H2,1H3,(H,16,17);(H,6,7).
What are the key properties of 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 349.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66881162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).