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

C23H20F5N2NaO4 — CID 23712482

IUPACsodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESO=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1.[Na+]
InChIInChI=1S/C23H21F5N2O4.Na/c24-15-5-1-13(2-6-15)20-21(14-3-7-16(25)8-4-14)30(22(29-20)23(26,27)28)10-9-17(31)11-18(32)12-19(33)34;/h1-8,17-18,31-32H,9-12H2,(H,33,34);/q;+1/p-1/t17-,18-;/m1./s1
InChIKeyMNJGCGNZVBZONN-JAXOOIEVSA-M
MW506.40 g/mol
LogP0.16
Rot. Bonds9

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

sodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 23712482) has the molecular formula C23H20F5N2NaO4 and a molecular weight of 506.40 g/mol. Its IUPAC name is sodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID23712482
Molecular FormulaC23H20F5N2NaO4
Molecular Weight506.40 g/mol
Exact Mass506.12
IUPAC Namesodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESO=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1.[Na+]
InChIInChI=1S/C23H21F5N2O4.Na/c24-15-5-1-13(2-6-15)20-21(14-3-7-16(25)8-4-14)30(22(29-20)23(26,27)28)10-9-17(31)11-18(32)12-19(33)34;/h1-8,17-18,31-32H,9-12H2,(H,33,34);/q;+1/p-1/t17-,18-;/m1./s1
InChIKeyMNJGCGNZVBZONN-JAXOOIEVSA-M
XLogP0.16
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 50.16
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-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 23712482) is sodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)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(F)cc2)c1-c1ccc(F)cc1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is MNJGCGNZVBZONN-JAXOOIEVSA-M. The full InChI is InChI=1S/C23H21F5N2O4.Na/c24-15-5-1-13(2-6-15)20-21(14-3-7-16(25)8-4-14)30(22(29-20)23(26,27)28)10-9-17(31)11-18(32)12-19(33)34;/h1-8,17-18,31-32H,9-12H2,(H,33,34);/q;+1/p-1/t17-,18-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 506.40 g/mol, XLogP of 0.16, 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-[4,5-bis(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23712482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).