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

C25H24F5N2NaO4 — CID 23712492

IUPACsodium (3R,5R)-7-[4-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCc1cc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)cc(C)c1F.[Na+]
InChIInChI=1S/C25H25F5N2O4.Na/c1-13-9-16(10-14(2)21(13)27)22-23(15-3-5-17(26)6-4-15)32(24(31-22)25(28,29)30)8-7-18(33)11-19(34)12-20(35)36;/h3-6,9-10,18-19,33-34H,7-8,11-12H2,1-2H3,(H,35,36);/q;+1/p-1/t18-,19-;/m1./s1
InChIKeyLUVBWPOWYGTAID-STYNFMPRSA-M
MW534.46 g/mol
LogP0.78
Rot. Bonds9

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

sodium (3R,5R)-7-[4-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 23712492) has the molecular formula C25H24F5N2NaO4 and a molecular weight of 534.46 g/mol. Its IUPAC name is sodium (3R,5R)-7-[4-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[4-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID23712492
Molecular FormulaC25H24F5N2NaO4
Molecular Weight534.46 g/mol
Exact Mass534.16
IUPAC Namesodium (3R,5R)-7-[4-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCc1cc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)cc(C)c1F.[Na+]
InChIInChI=1S/C25H25F5N2O4.Na/c1-13-9-16(10-14(2)21(13)27)22-23(15-3-5-17(26)6-4-15)32(24(31-22)25(28,29)30)8-7-18(33)11-19(34)12-20(35)36;/h3-6,9-10,18-19,33-34H,7-8,11-12H2,1-2H3,(H,35,36);/q;+1/p-1/t18-,19-;/m1./s1
InChIKeyLUVBWPOWYGTAID-STYNFMPRSA-M
XLogP0.78
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 50.78
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-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[4-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 23712492) is sodium (3R,5R)-7-[4-(4-fluoro-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-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[4-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is Cc1cc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)cc(C)c1F.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[4-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is LUVBWPOWYGTAID-STYNFMPRSA-M. The full InChI is InChI=1S/C25H25F5N2O4.Na/c1-13-9-16(10-14(2)21(13)27)22-23(15-3-5-17(26)6-4-15)32(24(31-22)25(28,29)30)8-7-18(33)11-19(34)12-20(35)36;/h3-6,9-10,18-19,33-34H,7-8,11-12H2,1-2H3,(H,35,36);/q;+1/p-1/t18-,19-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[4-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[4-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 534.46 g/mol, XLogP of 0.78, 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-(4-fluoro-3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23712492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).