1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione

C37H38Cl2N6O6 — CID 54207655

About 1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione

1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione (PubChem CID 54207655) has the molecular formula C37H38Cl2N6O6 and a molecular weight of 733.65 g/mol. Its IUPAC name is 1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione.

Molecular Properties

• Compound Name: 1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione
• PubChem CID: 54207655
• Molecular Formula: C37H38Cl2N6O6
• Molecular Weight: 733.65 g/mol
• Exact Mass: 732.22
• IUPAC Name: 1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione
• SMILES: CCCCN1C(=O)C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)C1=O
• InChI: InChI=1S/C37H38Cl2N6O6/c1-2-3-15-44-34(46)35(47)45(36(44)48)29-7-5-27(6-8-29)42-17-19-43(20-18-42)28-9-11-30(12-10-28)49-22-31-23-50-37(51-31,24-41-16-14-40-25-41)32-13-4-26(38)21-33(32)39/h4-14,16,21,25,31H,2-3,15,17-20,22-24H2,1H3/t31-,37-/m1/s1
• InChIKey: PTRFCYWWBMIRFI-PRDAIKMNSA-N
• XLogP: 5.96
• TPSA: 109.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.65
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione?

The IUPAC name of 1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione (CID 54207655) is 1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione.

What is the SMILES notation for 1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione?

The canonical SMILES for 1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione is CCCCN1C(=O)C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)C1=O.

What is the InChIKey of 1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione?

The InChIKey is PTRFCYWWBMIRFI-PRDAIKMNSA-N. The full InChI is InChI=1S/C37H38Cl2N6O6/c1-2-3-15-44-34(46)35(47)45(36(44)48)29-7-5-27(6-8-29)42-17-19-43(20-18-42)28-9-11-30(12-10-28)49-22-31-23-50-37(51-31,24-41-16-14-40-25-41)32-13-4-26(38)21-33(32)39/h4-14,16,21,25,31H,2-3,15,17-20,22-24H2,1H3/t31-,37-/m1/s1.

What are the key properties of 1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione?

1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione has a molecular weight of 733.65 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 54207655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).