ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate

C27H26FN5O3 — CID 54581453

IUPACethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIInChI=1S/C27H26FN5O3/c1-2-35-26(34)19-5-9-22(10-6-19)36-27-30-16-13-23(32-27)25-24(18-3-7-20(28)8-4-18)31-17-33(25)21-11-14-29-15-12-21/h3-10,13,16-17,21,29H,2,11-12,14-15H2,1H3
InChIKeySSJOQOKZSLILFZ-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.04
Rot. Bonds7

About ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate

ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate (PubChem CID 54581453) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate
PubChem CID54581453
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Nameethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIInChI=1S/C27H26FN5O3/c1-2-35-26(34)19-5-9-22(10-6-19)36-27-30-16-13-23(32-27)25-24(18-3-7-20(28)8-4-18)31-17-33(25)21-11-14-29-15-12-21/h3-10,13,16-17,21,29H,2,11-12,14-15H2,1H3
InChIKeySSJOQOKZSLILFZ-UHFFFAOYSA-N
XLogP5.04
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate?
The IUPAC name of ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate (CID 54581453) is ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate is CCOC(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1.
What is the InChIKey of ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate?
The InChIKey is SSJOQOKZSLILFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-2-35-26(34)19-5-9-22(10-6-19)36-27-30-16-13-23(32-27)25-24(18-3-7-20(28)8-4-18)31-17-33(25)21-11-14-29-15-12-21/h3-10,13,16-17,21,29H,2,11-12,14-15H2,1H3.
What are the key properties of ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate?
ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate has a molecular weight of 487.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxybenzoate is sourced from PubChem (CID 54581453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).