2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid

C19H20FN3O3 — CID 155899953

IUPAC2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid
SMILESCC(=O)N1CCCC(c2nc(C)cc(-c3cc(F)ccc3C(=O)O)n2)C1
InChIInChI=1S/C19H20FN3O3/c1-11-8-17(16-9-14(20)5-6-15(16)19(25)26)22-18(21-11)13-4-3-7-23(10-13)12(2)24/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,25,26)
InChIKeySBIMWLYEBZMOGC-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.02
Rot. Bonds3

About 2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid

2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid (PubChem CID 155899953) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid
PubChem CID155899953
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid
SMILESCC(=O)N1CCCC(c2nc(C)cc(-c3cc(F)ccc3C(=O)O)n2)C1
InChIInChI=1S/C19H20FN3O3/c1-11-8-17(16-9-14(20)5-6-15(16)19(25)26)22-18(21-11)13-4-3-7-23(10-13)12(2)24/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,25,26)
InChIKeySBIMWLYEBZMOGC-UHFFFAOYSA-N
XLogP3.02
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic 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-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid?
The IUPAC name of 2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid (CID 155899953) is 2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid is CC(=O)N1CCCC(c2nc(C)cc(-c3cc(F)ccc3C(=O)O)n2)C1.
What is the InChIKey of 2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid?
The InChIKey is SBIMWLYEBZMOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-11-8-17(16-9-14(20)5-6-15(16)19(25)26)22-18(21-11)13-4-3-7-23(10-13)12(2)24/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid?
2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid has a molecular weight of 357.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 155899953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).