(E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid

C31H38FN3O4 — CID 67942717

About (E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid

(E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 67942717) has the molecular formula C31H38FN3O4 and a molecular weight of 535.66 g/mol. Its IUPAC name is (E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 67942717
• Molecular Formula: C31H38FN3O4
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.28
• IUPAC Name: (E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CC(C)c1nc(-c2cccc(NC3CCCCC3)c2)c(-c2ccc(F)cc2)n1/C=C/C(O)CC(O)CC(=O)O
• InChI: InChI=1S/C31H38FN3O4/c1-20(2)31-34-29(22-7-6-10-25(17-22)33-24-8-4-3-5-9-24)30(21-11-13-23(32)14-12-21)35(31)16-15-26(36)18-27(37)19-28(38)39/h6-7,10-17,20,24,26-27,33,36-37H,3-5,8-9,18-19H2,1-2H3,(H,38,39)/b16-15+
• InChIKey: VMCFZMCRKDVTHX-FOCLMDBBSA-N
• XLogP: 6.28
• TPSA: 107.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (CID 67942717) is (E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(-c2cccc(NC3CCCCC3)c2)c(-c2ccc(F)cc2)n1/C=C/C(O)CC(O)CC(=O)O.

What is the InChIKey of (E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is VMCFZMCRKDVTHX-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H38FN3O4/c1-20(2)31-34-29(22-7-6-10-25(17-22)33-24-8-4-3-5-9-24)30(21-11-13-23(32)14-12-21)35(31)16-15-26(36)18-27(37)19-28(38)39/h6-7,10-17,20,24,26-27,33,36-37H,3-5,8-9,18-19H2,1-2H3,(H,38,39)/b16-15+.

What are the key properties of (E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?

(E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 535.66 g/mol, XLogP of 6.28, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 67942717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).