benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate

C40H48FN6O6+ — CID 118007709

About benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate

benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate (PubChem CID 118007709) has the molecular formula C40H48FN6O6+ and a molecular weight of 727.86 g/mol. Its IUPAC name is benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate
• PubChem CID: 118007709
• Molecular Formula: C40H48FN6O6+
• Molecular Weight: 727.86 g/mol
• Exact Mass: 727.36
• IUPAC Name: benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate
• SMILES: COC(=O)Nc1ccc(-c2cnc(C3NCC([N+]4(C(=O)OCc5ccccc5)CCC(NC(=O)OC(C)(C)C)CC4)CC3c3ccc(F)cc3)[nH]2)cc1
• InChI: InChI=1S/C40H47FN6O6/c1-40(2,3)53-38(49)45-31-18-20-47(21-19-31,39(50)52-25-26-8-6-5-7-9-26)32-22-33(27-10-14-29(41)15-11-27)35(42-23-32)36-43-24-34(46-36)28-12-16-30(17-13-28)44-37(48)51-4/h5-17,24,31-33,35,42H,18-23,25H2,1-4H3,(H2-,43,44,45,46,48,49)/p+1
• InChIKey: FLOCMXCUKPXRFP-UHFFFAOYSA-O
• XLogP: 7.42
• TPSA: 143.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.86
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate?

The IUPAC name of benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate (CID 118007709) is benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate.

What is the SMILES notation for benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate?

The canonical SMILES for benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate is COC(=O)Nc1ccc(-c2cnc(C3NCC([N+]4(C(=O)OCc5ccccc5)CCC(NC(=O)OC(C)(C)C)CC4)CC3c3ccc(F)cc3)[nH]2)cc1.

What is the InChIKey of benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate?

The InChIKey is FLOCMXCUKPXRFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H47FN6O6/c1-40(2,3)53-38(49)45-31-18-20-47(21-19-31,39(50)52-25-26-8-6-5-7-9-26)32-22-33(27-10-14-29(41)15-11-27)35(42-23-32)36-43-24-34(46-36)28-12-16-30(17-13-28)44-37(48)51-4/h5-17,24,31-33,35,42H,18-23,25H2,1-4H3,(H2-,43,44,45,46,48,49)/p+1.

What are the key properties of benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate?

benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate has a molecular weight of 727.86 g/mol, XLogP of 7.42, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1-carboxylate is sourced from PubChem (CID 118007709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).