sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate

C25H25F4N2NaO4 — CID 23712512

About sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 23712512) has the molecular formula C25H25F4N2NaO4 and a molecular weight of 516.47 g/mol. Its IUPAC name is sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 23712512
• Molecular Formula: C25H25F4N2NaO4
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.16
• IUPAC Name: sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: Cc1cc(C)cc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1.[Na+]
• InChI: InChI=1S/C25H26F4N2O4.Na/c1-14-9-15(2)11-17(10-14)23-22(16-3-5-18(26)6-4-16)30-24(25(27,28)29)31(23)8-7-19(32)12-20(33)13-21(34)35;/h3-6,9-11,19-20,32-33H,7-8,12-13H2,1-2H3,(H,34,35);/q;+1/p-1/t19-,20-;/m1./s1
• InChIKey: KYDXCMFBUVGHPH-GZJHNZOKSA-M
• XLogP: 0.64
• TPSA: 98.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 23712512) is sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is Cc1cc(C)cc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1.[Na+].

What is the InChIKey of sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is KYDXCMFBUVGHPH-GZJHNZOKSA-M. The full InChI is InChI=1S/C25H26F4N2O4.Na/c1-14-9-15(2)11-17(10-14)23-22(16-3-5-18(26)6-4-16)30-24(25(27,28)29)31(23)8-7-19(32)12-20(33)13-21(34)35;/h3-6,9-11,19-20,32-33H,7-8,12-13H2,1-2H3,(H,34,35);/q;+1/p-1/t19-,20-;/m1./s1.

What are the key properties of sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?

sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 516.47 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3R,5R)-7-[5-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23712512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).