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

C24H23F4N2NaO4 — CID 23712478

IUPACsodium (3R,5R)-7-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCc1cccc(-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/C24H24F4N2O4.Na/c1-14-3-2-4-16(11-14)21-22(15-5-7-17(25)8-6-15)30(23(29-21)24(26,27)28)10-9-18(31)12-19(32)13-20(33)34;/h2-8,11,18-19,31-32H,9-10,12-13H2,1H3,(H,33,34);/q;+1/p-1/t18-,19-;/m1./s1
InChIKeyDBTAGCMKORESLE-STYNFMPRSA-M
MW502.44 g/mol
LogP0.33
Rot. Bonds9

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

sodium (3R,5R)-7-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 23712478) has the molecular formula C24H23F4N2NaO4 and a molecular weight of 502.44 g/mol. Its IUPAC name is sodium (3R,5R)-7-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID23712478
Molecular FormulaC24H23F4N2NaO4
Molecular Weight502.44 g/mol
Exact Mass502.15
IUPAC Namesodium (3R,5R)-7-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCc1cccc(-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/C24H24F4N2O4.Na/c1-14-3-2-4-16(11-14)21-22(15-5-7-17(25)8-6-15)30(23(29-21)24(26,27)28)10-9-18(31)12-19(32)13-20(33)34;/h2-8,11,18-19,31-32H,9-10,12-13H2,1H3,(H,33,34);/q;+1/p-1/t18-,19-;/m1./s1
InChIKeyDBTAGCMKORESLE-STYNFMPRSA-M
XLogP0.33
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 50.33
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-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 23712478) is sodium (3R,5R)-7-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is Cc1cccc(-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-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is DBTAGCMKORESLE-STYNFMPRSA-M. The full InChI is InChI=1S/C24H24F4N2O4.Na/c1-14-3-2-4-16(11-14)21-22(15-5-7-17(25)8-6-15)30(23(29-21)24(26,27)28)10-9-18(31)12-19(32)13-20(33)34;/h2-8,11,18-19,31-32H,9-10,12-13H2,1H3,(H,33,34);/q;+1/p-1/t18-,19-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[5-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 502.44 g/mol, XLogP of 0.33, 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-(4-fluorophenyl)-4-(3-methylphenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23712478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).