4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid

C25H22FN5O3 — CID 18536611

IUPAC4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIInChI=1S/C25H22FN5O3/c26-18-5-1-16(2-6-18)22-23(31(15-29-22)19-9-12-27-13-10-19)21-11-14-28-25(30-21)34-20-7-3-17(4-8-20)24(32)33/h1-8,11,14-15,19,27H,9-10,12-13H2,(H,32,33)
InChIKeyRJAGYFWKFUIEGD-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.56
Rot. Bonds6

About 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid

4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid (PubChem CID 18536611) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid
PubChem CID18536611
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIInChI=1S/C25H22FN5O3/c26-18-5-1-16(2-6-18)22-23(31(15-29-22)19-9-12-27-13-10-19)21-11-14-28-25(30-21)34-20-7-3-17(4-8-20)24(32)33/h1-8,11,14-15,19,27H,9-10,12-13H2,(H,32,33)
InChIKeyRJAGYFWKFUIEGD-UHFFFAOYSA-N
XLogP4.56
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic 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 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid?
The IUPAC name of 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid (CID 18536611) is 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid is O=C(O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1.
What is the InChIKey of 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid?
The InChIKey is RJAGYFWKFUIEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c26-18-5-1-16(2-6-18)22-23(31(15-29-22)19-9-12-27-13-10-19)21-11-14-28-25(30-21)34-20-7-3-17(4-8-20)24(32)33/h1-8,11,14-15,19,27H,9-10,12-13H2,(H,32,33).
What are the key properties of 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid?
4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid has a molecular weight of 459.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 18536611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).