4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid

C25H21FN5O3+ — CID 171922044

IUPAC4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid
SMILESO=C(O)C1=[C+]C=C(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)C=C1
InChIInChI=1S/C25H20FN5O3/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/h1-3,5-8,11,14-15,19,27H,9-10,12-13H2/p+1
InChIKeyZCZPONLNZILTPC-UHFFFAOYSA-O
MW458.47 g/mol
LogP3.72
Rot. Bonds6

About 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid

4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid (PubChem CID 171922044) has the molecular formula C25H21FN5O3+ and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid
PubChem CID171922044
Molecular FormulaC25H21FN5O3+
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid
SMILESO=C(O)C1=[C+]C=C(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)C=C1
InChIInChI=1S/C25H20FN5O3/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/h1-3,5-8,11,14-15,19,27H,9-10,12-13H2/p+1
InChIKeyZCZPONLNZILTPC-UHFFFAOYSA-O
XLogP3.72
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic 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]oxycyclohexa-1,3,5-triene-1-carboxylic acid?
The IUPAC name of 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid (CID 171922044) is 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid is O=C(O)C1=[C+]C=C(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)C=C1.
What is the InChIKey of 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid?
The InChIKey is ZCZPONLNZILTPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20FN5O3/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/h1-3,5-8,11,14-15,19,27H,9-10,12-13H2/p+1.
What are the key properties of 4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid?
4-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxycyclohexa-1,3,5-triene-1-carboxylic acid has a molecular weight of 458.47 g/mol, XLogP of 3.72, 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]oxycyclohexa-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 171922044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).