sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate

C29H35FN3NaO5 — CID 160537294

About sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate

sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate (PubChem CID 160537294) has the molecular formula C29H35FN3NaO5 and a molecular weight of 547.60 g/mol. Its IUPAC name is sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate.

Molecular Properties

• Compound Name: sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate
• PubChem CID: 160537294
• Molecular Formula: C29H35FN3NaO5
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.25
• IUPAC Name: sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate
• SMILES: CCC[C@@H](O)C[C@@H](O)CC(=O)[O-].C[C@@H](NC(=O)c1nc(-c2ccc(F)cc2)[nH]c1C1CC1)c1ccccc1.[Na+]
• InChI: InChI=1S/C21H20FN3O.C8H16O4.Na/c1-13(14-5-3-2-4-6-14)23-21(26)19-18(15-7-8-15)24-20(25-19)16-9-11-17(22)12-10-16;1-2-3-6(9)4-7(10)5-8(11)12;/h2-6,9-13,15H,7-8H2,1H3,(H,23,26)(H,24,25);6-7,9-10H,2-5H2,1H3,(H,11,12);/q;;+1/p-1/t13-;6-,7-;/m11./s1
• InChIKey: QWIALRFMIOCNDK-IYDUHHSESA-M
• XLogP: 0.63
• TPSA: 138.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate?

The IUPAC name of sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate (CID 160537294) is sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate.

What is the SMILES notation for sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate?

The canonical SMILES for sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate is CCC[C@@H](O)C[C@@H](O)CC(=O)[O-].C[C@@H](NC(=O)c1nc(-c2ccc(F)cc2)[nH]c1C1CC1)c1ccccc1.[Na+].

What is the InChIKey of sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate?

The InChIKey is QWIALRFMIOCNDK-IYDUHHSESA-M. The full InChI is InChI=1S/C21H20FN3O.C8H16O4.Na/c1-13(14-5-3-2-4-6-14)23-21(26)19-18(15-7-8-15)24-20(25-19)16-9-11-17(22)12-10-16;1-2-3-6(9)4-7(10)5-8(11)12;/h2-6,9-13,15H,7-8H2,1H3,(H,23,26)(H,24,25);6-7,9-10H,2-5H2,1H3,(H,11,12);/q;;+1/p-1/t13-;6-,7-;/m11./s1.

What are the key properties of sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate?

sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate has a molecular weight of 547.60 g/mol, XLogP of 0.63, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-cyclopropyl-2-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1H-imidazole-4-carboxamide;(3R,5R)-3,5-dihydroxyoctanoate is sourced from PubChem (CID 160537294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).