4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione

C35H38Cl2N8O5 — CID 70379600

About 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione

4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione (PubChem CID 70379600) has the molecular formula C35H38Cl2N8O5 and a molecular weight of 721.65 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione
• PubChem CID: 70379600
• Molecular Formula: C35H38Cl2N8O5
• Molecular Weight: 721.65 g/mol
• Exact Mass: 720.23
• IUPAC Name: 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione
• SMILES: CCn1c(=O)n(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c(=O)n1CC
• InChI: InChI=1S/C35H38Cl2N8O5/c1-3-43-33(46)45(34(47)44(43)4-2)28-8-6-26(7-9-28)40-15-17-41(18-16-40)27-10-12-29(13-11-27)48-20-30-21-49-35(50-30,22-42-24-38-23-39-42)31-14-5-25(36)19-32(31)37/h5-14,19,23-24,30H,3-4,15-18,20-22H2,1-2H3/t30-,35-/m1/s1
• InChIKey: HKKCCGCNMSIXPQ-QTQRRKOQSA-N
• XLogP: 4.41
• TPSA: 113.81 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione?

The IUPAC name of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione (CID 70379600) is 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione.

What is the SMILES notation for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione?

The canonical SMILES for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione is CCn1c(=O)n(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c(=O)n1CC.

What is the InChIKey of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione?

The InChIKey is HKKCCGCNMSIXPQ-QTQRRKOQSA-N. The full InChI is InChI=1S/C35H38Cl2N8O5/c1-3-43-33(46)45(34(47)44(43)4-2)28-8-6-26(7-9-28)40-15-17-41(18-16-40)27-10-12-29(13-11-27)48-20-30-21-49-35(50-30,22-42-24-38-23-39-42)31-14-5-25(36)19-32(31)37/h5-14,19,23-24,30H,3-4,15-18,20-22H2,1-2H3/t30-,35-/m1/s1.

What are the key properties of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione?

4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 721.65 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 70379600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).