4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one

C37H40F2N8O5 — CID 57206508

About 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one

4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one (PubChem CID 57206508) has the molecular formula C37H40F2N8O5 and a molecular weight of 714.77 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one
• PubChem CID: 57206508
• Molecular Formula: C37H40F2N8O5
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.31
• IUPAC Name: 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one
• SMILES: CC(C)(C)C(=O)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C37H40F2N8O5/c1-36(2,3)34(48)19-47-35(49)46(25-42-47)29-7-5-27(6-8-29)43-14-16-44(17-15-43)28-9-11-30(12-10-28)50-20-31-21-51-37(52-31,22-45-24-40-23-41-45)32-13-4-26(38)18-33(32)39/h4-13,18,23-25,31H,14-17,19-22H2,1-3H3/t31-,37-/m1/s1
• InChIKey: DDTQPDMWTPGCLK-PRDAIKMNSA-N
• XLogP: 4.19
• TPSA: 121.77 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.77
LogP ≤ 5	4.19
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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one (CID 57206508) is 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one is CC(C)(C)C(=O)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one?

The InChIKey is DDTQPDMWTPGCLK-PRDAIKMNSA-N. The full InChI is InChI=1S/C37H40F2N8O5/c1-36(2,3)34(48)19-47-35(49)46(25-42-47)29-7-5-27(6-8-29)43-14-16-44(17-15-43)28-9-11-30(12-10-28)50-20-31-21-51-37(52-31,22-45-24-40-23-41-45)32-13-4-26(38)18-33(32)39/h4-13,18,23-25,31H,14-17,19-22H2,1-3H3/t31-,37-/m1/s1.

What are the key properties of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one?

4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one has a molecular weight of 714.77 g/mol, XLogP of 4.19, 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-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 57206508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).