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

C24H20F7N2NaO4 — CID 23712488

IUPACsodium (3R,5R)-7-[5-(4-fluorophenyl)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESO=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(F)cc1.[Na+]
InChIInChI=1S/C24H21F7N2O4.Na/c25-16-7-3-14(4-8-16)21-20(13-1-5-15(6-2-13)23(26,27)28)32-22(24(29,30)31)33(21)10-9-17(34)11-18(35)12-19(36)37;/h1-8,17-18,34-35H,9-12H2,(H,36,37);/q;+1/p-1/t17-,18-;/m1./s1
InChIKeyUEOFRCMKSMLALV-JAXOOIEVSA-M
MW556.41 g/mol
LogP1.04
Rot. Bonds9

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

sodium (3R,5R)-7-[5-(4-fluorophenyl)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 23712488) has the molecular formula C24H20F7N2NaO4 and a molecular weight of 556.41 g/mol. Its IUPAC name is sodium (3R,5R)-7-[5-(4-fluorophenyl)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[5-(4-fluorophenyl)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID23712488
Molecular FormulaC24H20F7N2NaO4
Molecular Weight556.41 g/mol
Exact Mass556.12
IUPAC Namesodium (3R,5R)-7-[5-(4-fluorophenyl)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESO=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(F)cc1.[Na+]
InChIInChI=1S/C24H21F7N2O4.Na/c25-16-7-3-14(4-8-16)21-20(13-1-5-15(6-2-13)23(26,27)28)32-22(24(29,30)31)33(21)10-9-17(34)11-18(35)12-19(36)37;/h1-8,17-18,34-35H,9-12H2,(H,36,37);/q;+1/p-1/t17-,18-;/m1./s1
InChIKeyUEOFRCMKSMLALV-JAXOOIEVSA-M
XLogP1.04
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 51.04
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)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[5-(4-fluorophenyl)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 23712488) is sodium (3R,5R)-7-[5-(4-fluorophenyl)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[5-(4-fluorophenyl)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[5-(4-fluorophenyl)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate is O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(F)cc1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[5-(4-fluorophenyl)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is UEOFRCMKSMLALV-JAXOOIEVSA-M. The full InChI is InChI=1S/C24H21F7N2O4.Na/c25-16-7-3-14(4-8-16)21-20(13-1-5-15(6-2-13)23(26,27)28)32-22(24(29,30)31)33(21)10-9-17(34)11-18(35)12-19(36)37;/h1-8,17-18,34-35H,9-12H2,(H,36,37);/q;+1/p-1/t17-,18-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[5-(4-fluorophenyl)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[5-(4-fluorophenyl)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 556.41 g/mol, XLogP of 1.04, 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)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23712488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).