[2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid

C13H17BF3N3O4 — CID 131735237

IUPAC[2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid
SMILESCCOC(=O)C1(C(F)(F)F)CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C13H17BF3N3O4/c1-2-24-10(21)12(13(15,16)17)3-5-20(6-4-12)11-18-7-9(8-19-11)14(22)23/h7-8,22-23H,2-6H2,1H3
InChIKeyGIABOQOAGQGSIP-UHFFFAOYSA-N
MW347.10 g/mol
LogP-0.13
Rot. Bonds4

About [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid

[2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid (PubChem CID 131735237) has the molecular formula C13H17BF3N3O4 and a molecular weight of 347.10 g/mol. Its IUPAC name is [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid
PubChem CID131735237
Molecular FormulaC13H17BF3N3O4
Molecular Weight347.10 g/mol
Exact Mass347.13
IUPAC Name[2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid
SMILESCCOC(=O)C1(C(F)(F)F)CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C13H17BF3N3O4/c1-2-24-10(21)12(13(15,16)17)3-5-20(6-4-12)11-18-7-9(8-19-11)14(22)23/h7-8,22-23H,2-6H2,1H3
InChIKeyGIABOQOAGQGSIP-UHFFFAOYSA-N
XLogP-0.13
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.10
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic 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-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid (CID 131735237) is [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid is CCOC(=O)C1(C(F)(F)F)CCN(c2ncc(B(O)O)cn2)CC1.
What is the InChIKey of [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid?
The InChIKey is GIABOQOAGQGSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3N3O4/c1-2-24-10(21)12(13(15,16)17)3-5-20(6-4-12)11-18-7-9(8-19-11)14(22)23/h7-8,22-23H,2-6H2,1H3.
What are the key properties of [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid?
[2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid has a molecular weight of 347.10 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 131735237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).