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

C22H20F4N3NaO4 — CID 23712518

IUPACsodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-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-c1cccnc1.[Na+]
InChIInChI=1S/C22H21F4N3O4.Na/c23-15-5-3-13(4-6-15)19-20(14-2-1-8-27-12-14)29(21(28-19)22(24,25)26)9-7-16(30)10-17(31)11-18(32)33;/h1-6,8,12,16-17,30-31H,7,9-11H2,(H,32,33);/q;+1/p-1/t16-,17-;/m1./s1
InChIKeyZIUIPBQUKMSOTH-GBNZRNLASA-M
MW489.40 g/mol
LogP-0.58
Rot. Bonds9

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

sodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 23712518) has the molecular formula C22H20F4N3NaO4 and a molecular weight of 489.40 g/mol. Its IUPAC name is sodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID23712518
Molecular FormulaC22H20F4N3NaO4
Molecular Weight489.40 g/mol
Exact Mass489.13
IUPAC Namesodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-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-c1cccnc1.[Na+]
InChIInChI=1S/C22H21F4N3O4.Na/c23-15-5-3-13(4-6-15)19-20(14-2-1-8-27-12-14)29(21(28-19)22(24,25)26)9-7-16(30)10-17(31)11-18(32)33;/h1-6,8,12,16-17,30-31H,7,9-11H2,(H,32,33);/q;+1/p-1/t16-,17-;/m1./s1
InChIKeyZIUIPBQUKMSOTH-GBNZRNLASA-M
XLogP-0.58
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 23712518) is sodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-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-c1cccnc1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is ZIUIPBQUKMSOTH-GBNZRNLASA-M. The full InChI is InChI=1S/C22H21F4N3O4.Na/c23-15-5-3-13(4-6-15)19-20(14-2-1-8-27-12-14)29(21(28-19)22(24,25)26)9-7-16(30)10-17(31)11-18(32)33;/h1-6,8,12,16-17,30-31H,7,9-11H2,(H,32,33);/q;+1/p-1/t16-,17-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 489.40 g/mol, XLogP of -0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[4-(4-fluorophenyl)-5-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23712518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).