sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate

C30H34F3N4NaO5 — CID 58773233

About sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 58773233) has the molecular formula C30H34F3N4NaO5 and a molecular weight of 610.61 g/mol. Its IUPAC name is sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 58773233
• Molecular Formula: C30H34F3N4NaO5
• Molecular Weight: 610.61 g/mol
• Exact Mass: 610.24
• IUPAC Name: sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: CC(C)c1c(C(=O)N2CCN(c3ccc(F)cc3F)CC2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
• InChI: InChI=1S/C30H35F3N4O5.Na/c1-18(2)28-27(30(42)36-13-11-35(12-14-36)25-8-7-21(32)15-24(25)33)34-29(19-3-5-20(31)6-4-19)37(28)10-9-22(38)16-23(39)17-26(40)41;/h3-8,15,18,22-23,38-39H,9-14,16-17H2,1-2H3,(H,40,41);/q;+1/p-1/t22-,23-;/m1./s1
• InChIKey: RJGNSIRVYLDKFF-OHIDFYLOSA-M
• XLogP: -0.30
• TPSA: 121.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.61
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate (CID 58773233) is sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)N2CCN(c3ccc(F)cc3F)CC2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].

What is the InChIKey of sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is RJGNSIRVYLDKFF-OHIDFYLOSA-M. The full InChI is InChI=1S/C30H35F3N4O5.Na/c1-18(2)28-27(30(42)36-13-11-35(12-14-36)25-8-7-21(32)15-24(25)33)34-29(19-3-5-20(31)6-4-19)37(28)10-9-22(38)16-23(39)17-26(40)41;/h3-8,15,18,22-23,38-39H,9-14,16-17H2,1-2H3,(H,40,41);/q;+1/p-1/t22-,23-;/m1./s1.

What are the key properties of sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate?

sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 610.61 g/mol, XLogP of -0.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 58773233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).