sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate

C27H27F3N3NaO5 — CID 54586077

About sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 54586077) has the molecular formula C27H27F3N3NaO5 and a molecular weight of 553.51 g/mol. Its IUPAC name is sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 54586077
• Molecular Formula: C27H27F3N3NaO5
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.18
• IUPAC Name: sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccc(F)cc2F)c1C1CC1.[Na+]
• InChI: InChI=1S/C27H28F3N3O5.Na/c28-18-6-3-16(4-7-18)26-32-24(27(38)31-14-17-5-8-19(29)11-22(17)30)25(15-1-2-15)33(26)10-9-20(34)12-21(35)13-23(36)37;/h3-8,11,15,20-21,34-35H,1-2,9-10,12-14H2,(H,31,38)(H,36,37);/q;+1/p-1/t20-,21-;/m1./s1
• InChIKey: CYZUSKFGUFQIIP-MUCZFFFMSA-M
• XLogP: -0.58
• TPSA: 127.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 54586077) is sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccc(F)cc2F)c1C1CC1.[Na+].

What is the InChIKey of sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is CYZUSKFGUFQIIP-MUCZFFFMSA-M. The full InChI is InChI=1S/C27H28F3N3O5.Na/c28-18-6-3-16(4-7-18)26-32-24(27(38)31-14-17-5-8-19(29)11-22(17)30)25(15-1-2-15)33(26)10-9-20(34)12-21(35)13-23(36)37;/h3-8,11,15,20-21,34-35H,1-2,9-10,12-14H2,(H,31,38)(H,36,37);/q;+1/p-1/t20-,21-;/m1./s1.

What are the key properties of sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?

sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 553.51 g/mol, XLogP of -0.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3R,5R)-7-[5-cyclopropyl-4-[(2,4-difluorophenyl)methylcarbamoyl]-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 54586077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).