sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane

C48H72F2IN8NaO6 — CID 160946459

About sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane

sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane (PubChem CID 160946459) has the molecular formula C48H72F2IN8NaO6 and a molecular weight of 1045.04 g/mol. Its IUPAC name is sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane.

Molecular Properties

• Compound Name: sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane
• PubChem CID: 160946459
• Molecular Formula: C48H72F2IN8NaO6
• Molecular Weight: 1045.04 g/mol
• Exact Mass: 1044.45
• IUPAC Name: sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane
• SMILES: CI.COCCC(c1cncn1[C@H](C)c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.C[C@H](c1ccc(F)cc1)n1cncc1C(CCO)N1CCN(C(=O)OC(C)(C)C)CC1.[H-].[Na+]
• InChI: InChI=1S/C24H35FN4O3.C23H33FN4O3.CH3I.Na.H/c1-18(19-6-8-20(25)9-7-19)29-17-26-16-22(29)21(10-15-31-5)27-11-13-28(14-12-27)23(30)32-24(2,3)4;1-17(18-5-7-19(24)8-6-18)28-16-25-15-21(28)20(9-14-29)26-10-12-27(13-11-26)22(30)31-23(2,3)4;1-2;;/h6-9,16-18,21H,10-15H2,1-5H3;5-8,15-17,20,29H,9-14H2,1-4H3;1H3;;/q;;;+1;-1/t18-,21?;17-,20?;;;/m11.../s1
• InChIKey: KTVUADBYHBWIIV-LTRNAUSHSA-N
• XLogP: 6.04
• TPSA: 130.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.04
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane?

The IUPAC name of sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane (CID 160946459) is sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane.

What is the SMILES notation for sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane?

The canonical SMILES for sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane is CI.COCCC(c1cncn1[C@H](C)c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.C[C@H](c1ccc(F)cc1)n1cncc1C(CCO)N1CCN(C(=O)OC(C)(C)C)CC1.[H-].[Na+].

What is the InChIKey of sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane?

The InChIKey is KTVUADBYHBWIIV-LTRNAUSHSA-N. The full InChI is InChI=1S/C24H35FN4O3.C23H33FN4O3.CH3I.Na.H/c1-18(19-6-8-20(25)9-7-19)29-17-26-16-22(29)21(10-15-31-5)27-11-13-28(14-12-27)23(30)32-24(2,3)4;1-17(18-5-7-19(24)8-6-18)28-16-25-15-21(28)20(9-14-29)26-10-12-27(13-11-26)22(30)31-23(2,3)4;1-2;;/h6-9,16-18,21H,10-15H2,1-5H3;5-8,15-17,20,29H,9-14H2,1-4H3;1H3;;/q;;;+1;-1/t18-,21?;17-,20?;;;/m11.../s1.

What are the key properties of sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane?

sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane has a molecular weight of 1045.04 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane is sourced from PubChem (CID 160946459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).