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

C23H20ClF4N2NaO4 — CID 23712476

IUPACsodium (3R,5R)-7-[4-(3-chlorophenyl)-5-(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(-c2cccc(Cl)c2)c1-c1ccc(F)cc1.[Na+]
InChIInChI=1S/C23H21ClF4N2O4.Na/c24-15-3-1-2-14(10-15)20-21(13-4-6-16(25)7-5-13)30(22(29-20)23(26,27)28)9-8-17(31)11-18(32)12-19(33)34;/h1-7,10,17-18,31-32H,8-9,11-12H2,(H,33,34);/q;+1/p-1/t17-,18-;/m1./s1
InChIKeyGQUZVQIVNZAPND-JAXOOIEVSA-M
MW522.86 g/mol
LogP0.67
Rot. Bonds9

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

sodium (3R,5R)-7-[4-(3-chlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 23712476) has the molecular formula C23H20ClF4N2NaO4 and a molecular weight of 522.86 g/mol. Its IUPAC name is sodium (3R,5R)-7-[4-(3-chlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[4-(3-chlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID23712476
Molecular FormulaC23H20ClF4N2NaO4
Molecular Weight522.86 g/mol
Exact Mass522.09
IUPAC Namesodium (3R,5R)-7-[4-(3-chlorophenyl)-5-(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(-c2cccc(Cl)c2)c1-c1ccc(F)cc1.[Na+]
InChIInChI=1S/C23H21ClF4N2O4.Na/c24-15-3-1-2-14(10-15)20-21(13-4-6-16(25)7-5-13)30(22(29-20)23(26,27)28)9-8-17(31)11-18(32)12-19(33)34;/h1-7,10,17-18,31-32H,8-9,11-12H2,(H,33,34);/q;+1/p-1/t17-,18-;/m1./s1
InChIKeyGQUZVQIVNZAPND-JAXOOIEVSA-M
XLogP0.67
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.86
LogP ≤ 50.67
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-chlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[4-(3-chlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 23712476) is sodium (3R,5R)-7-[4-(3-chlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[4-(3-chlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[4-(3-chlorophenyl)-5-(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(-c2cccc(Cl)c2)c1-c1ccc(F)cc1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[4-(3-chlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is GQUZVQIVNZAPND-JAXOOIEVSA-M. The full InChI is InChI=1S/C23H21ClF4N2O4.Na/c24-15-3-1-2-14(10-15)20-21(13-4-6-16(25)7-5-13)30(22(29-20)23(26,27)28)9-8-17(31)11-18(32)12-19(33)34;/h1-7,10,17-18,31-32H,8-9,11-12H2,(H,33,34);/q;+1/p-1/t17-,18-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[4-(3-chlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[4-(3-chlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 522.86 g/mol, XLogP of 0.67, 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-chlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23712476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).