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

C25H25F4N2NaO4 — CID 23712490

IUPACsodium (3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCc1cc(C)cc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c1.[Na+]
InChIInChI=1S/C25H26F4N2O4.Na/c1-14-9-15(2)11-17(10-14)22-23(16-3-5-18(26)6-4-16)31(24(30-22)25(27,28)29)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
InChIKeyMEMLLQXKFJUQIF-GZJHNZOKSA-M
MW516.47 g/mol
LogP0.64
Rot. Bonds9

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

sodium (3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 23712490) has the molecular formula C25H25F4N2NaO4 and a molecular weight of 516.47 g/mol. Its IUPAC name is sodium (3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID23712490
Molecular FormulaC25H25F4N2NaO4
Molecular Weight516.47 g/mol
Exact Mass516.16
IUPAC Namesodium (3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCc1cc(C)cc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c1.[Na+]
InChIInChI=1S/C25H26F4N2O4.Na/c1-14-9-15(2)11-17(10-14)22-23(16-3-5-18(26)6-4-16)31(24(30-22)25(27,28)29)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
InChIKeyMEMLLQXKFJUQIF-GZJHNZOKSA-M
XLogP0.64
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 23712490) is sodium (3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is Cc1cc(C)cc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is MEMLLQXKFJUQIF-GZJHNZOKSA-M. The full InChI is InChI=1S/C25H26F4N2O4.Na/c1-14-9-15(2)11-17(10-14)22-23(16-3-5-18(26)6-4-16)31(24(30-22)25(27,28)29)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-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(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-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23712490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).