calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate

C58H59CaF2N6O8+ — CID 158449258

About calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate

calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 158449258) has the molecular formula C58H59CaF2N6O8+ and a molecular weight of 1046.22 g/mol. Its IUPAC name is calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 158449258
• Molecular Formula: C58H59CaF2N6O8+
• Molecular Weight: 1046.22 g/mol
• Exact Mass: 1045.40
• IUPAC Name: calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: CC(C)(C)OC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccccc2)nc(-c2ccncc2)c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccccc2)nc(-c2ccncc2)c1-c1ccc(F)cc1.[Ca+2]
• InChI: InChI=1S/C31H34FN3O4.C27H26FN3O4.Ca/c1-31(2,3)39-27(38)20-26(37)19-25(36)15-18-35-29(22-9-11-24(32)12-10-22)28(21-13-16-33-17-14-21)34-30(35)23-7-5-4-6-8-23;28-21-8-6-19(7-9-21)26-25(18-10-13-29-14-11-18)30-27(20-4-2-1-3-5-20)31(26)15-12-22(32)16-23(33)17-24(34)35;/h4-14,16-17,25-26,36-37H,15,18-20H2,1-3H3;1-11,13-14,22-23,32-33H,12,15-17H2,(H,34,35);/q;;+2/p-1/t25-,26-;22-,23-;/m11./s1
• InChIKey: XLQKGQMNLXQMES-BPANFCBSSA-M
• XLogP: 8.33
• TPSA: 208.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.22
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate (CID 158449258) is calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate is CC(C)(C)OC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccccc2)nc(-c2ccncc2)c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccccc2)nc(-c2ccncc2)c1-c1ccc(F)cc1.[Ca+2].

What is the InChIKey of calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is XLQKGQMNLXQMES-BPANFCBSSA-M. The full InChI is InChI=1S/C31H34FN3O4.C27H26FN3O4.Ca/c1-31(2,3)39-27(38)20-26(37)19-25(36)15-18-35-29(22-9-11-24(32)12-10-22)28(21-13-16-33-17-14-21)34-30(35)23-7-5-4-6-8-23;28-21-8-6-19(7-9-21)26-25(18-10-13-29-14-11-18)30-27(20-4-2-1-3-5-20)31(26)15-12-22(32)16-23(33)17-24(34)35;/h4-14,16-17,25-26,36-37H,15,18-20H2,1-3H3;1-11,13-14,22-23,32-33H,12,15-17H2,(H,34,35);/q;;+2/p-1/t25-,26-;22-,23-;/m11./s1.

What are the key properties of calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 1046.22 g/mol, XLogP of 8.33, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;tert-butyl (3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 158449258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).