2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one

C39H45Cl2N7O4 — CID 123460361

About 2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 123460361) has the molecular formula C39H45Cl2N7O4 and a molecular weight of 746.74 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 123460361
• Molecular Formula: C39H45Cl2N7O4
• Molecular Weight: 746.74 g/mol
• Exact Mass: 745.29
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCC(CCc4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4C)CC3)cc2)c1=O
• InChI: InChI=1S/C39H45Cl2N7O4/c1-4-28(3)48-38(49)46(26-44-48)33-11-9-32(10-12-33)45-19-15-29(16-20-45)5-6-30-7-13-34(21-27(30)2)50-23-35-24-51-39(52-35,25-47-42-17-18-43-47)36-14-8-31(40)22-37(36)41/h7-14,17-18,21-22,26,28-29,35H,4-6,15-16,19-20,23-25H2,1-3H3
• InChIKey: CXMCJIAJGLCCCO-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 101.46 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.74
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 123460361) is 2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCC(CCc4ccc(OCC5COC(Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4C)CC3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is CXMCJIAJGLCCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45Cl2N7O4/c1-4-28(3)48-38(49)46(26-44-48)33-11-9-32(10-12-33)45-19-15-29(16-20-45)5-6-30-7-13-34(21-27(30)2)50-23-35-24-51-39(52-35,25-47-42-17-18-43-47)36-14-8-31(40)22-37(36)41/h7-14,17-18,21-22,26,28-29,35H,4-6,15-16,19-20,23-25H2,1-3H3.

What are the key properties of 2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 746.74 g/mol, XLogP of 7.41, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethyl]piperidin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 123460361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).