4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one

C38H41Cl2N7O6 — CID 54072616

About 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one

4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one (PubChem CID 54072616) has the molecular formula C38H41Cl2N7O6 and a molecular weight of 762.70 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one
• PubChem CID: 54072616
• Molecular Formula: C38H41Cl2N7O6
• Molecular Weight: 762.70 g/mol
• Exact Mass: 761.25
• IUPAC Name: 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one
• SMILES: CC1(C)OCC(Cn2ncn(-c3ccc(N4CCN(c5ccc(OC[C@@H]6CO[C@@](Cc7ncc[nH]7)(c7ccc(Cl)cc7Cl)O6)cc5)CC4)cc3)c2=O)O1
• InChI: InChI=1S/C38H41Cl2N7O6/c1-37(2)50-23-31(52-37)21-47-36(48)46(25-43-47)29-6-4-27(5-7-29)44-15-17-45(18-16-44)28-8-10-30(11-9-28)49-22-32-24-51-38(53-32,20-35-41-13-14-42-35)33-12-3-26(39)19-34(33)40/h3-14,19,25,31-32H,15-18,20-24H2,1-2H3,(H,41,42)/t31?,32-,38-/m1/s1
• InChIKey: MHNALTCBRWNCFU-NWPHONQTSA-N
• XLogP: 5.43
• TPSA: 121.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.70
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one (CID 54072616) is 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one is CC1(C)OCC(Cn2ncn(-c3ccc(N4CCN(c5ccc(OC[C@@H]6CO[C@@](Cc7ncc[nH]7)(c7ccc(Cl)cc7Cl)O6)cc5)CC4)cc3)c2=O)O1.

What is the InChIKey of 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one?

The InChIKey is MHNALTCBRWNCFU-NWPHONQTSA-N. The full InChI is InChI=1S/C38H41Cl2N7O6/c1-37(2)50-23-31(52-37)21-47-36(48)46(25-43-47)29-6-4-27(5-7-29)44-15-17-45(18-16-44)28-8-10-30(11-9-28)49-22-32-24-51-38(53-32,20-35-41-13-14-42-35)33-12-3-26(39)19-34(33)40/h3-14,19,25,31-32H,15-18,20-24H2,1-2H3,(H,41,42)/t31?,32-,38-/m1/s1.

What are the key properties of 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one?

4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one has a molecular weight of 762.70 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 54072616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).