[4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone

C33H29F4N7O4S — CID 72656932

About [4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone

[4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone (PubChem CID 72656932) has the molecular formula C33H29F4N7O4S and a molecular weight of 695.70 g/mol. Its IUPAC name is [4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone
• PubChem CID: 72656932
• Molecular Formula: C33H29F4N7O4S
• Molecular Weight: 695.70 g/mol
• Exact Mass: 695.19
• IUPAC Name: [4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone
• SMILES: Nc1nc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(F)cc5F)O4)cc3)CC2)sc1C(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C33H29F4N7O4S/c34-20-1-7-25(27(36)13-20)29(45)30-31(38)41-32(49-30)43-11-9-42(10-12-43)22-3-5-23(6-4-22)46-15-24-16-47-33(48-24,17-44-19-39-18-40-44)26-8-2-21(35)14-28(26)37/h1-8,13-14,18-19,24H,9-12,15-17,38H2
• InChIKey: ZKVNMOHFYBLADC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.70
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone?

The IUPAC name of [4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone (CID 72656932) is [4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone.

What is the SMILES notation for [4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone?

The canonical SMILES for [4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone is Nc1nc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(F)cc5F)O4)cc3)CC2)sc1C(=O)c1ccc(F)cc1F.

What is the InChIKey of [4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone?

The InChIKey is ZKVNMOHFYBLADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N7O4S/c34-20-1-7-25(27(36)13-20)29(45)30-31(38)41-32(49-30)43-11-9-42(10-12-43)22-3-5-23(6-4-22)46-15-24-16-47-33(48-24,17-44-19-39-18-40-44)26-8-2-21(35)14-28(26)37/h1-8,13-14,18-19,24H,9-12,15-17,38H2.

What are the key properties of [4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone?

[4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 695.70 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 72656932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).