tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate

C24H29F6N3O5 — CID 167435805

About tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate

tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate (PubChem CID 167435805) has the molecular formula C24H29F6N3O5 and a molecular weight of 553.50 g/mol. Its IUPAC name is tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate
• PubChem CID: 167435805
• Molecular Formula: C24H29F6N3O5
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.20
• IUPAC Name: tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1N(F)C(=O)C(F)(F)C1CCOCC1
• InChI: InChI=1S/C24H29F6N3O5/c1-22(2,3)38-19(34)17-5-4-16(31-8-10-32(11-9-31)21(36)24(27,28)29)14-18(17)33(30)20(35)23(25,26)15-6-12-37-13-7-15/h4-5,14-15H,6-13H2,1-3H3
• InChIKey: ZJNMJWXWMFUQQD-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate?

The IUPAC name of tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate (CID 167435805) is tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate.

What is the SMILES notation for tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate?

The canonical SMILES for tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate is CC(C)(C)OC(=O)c1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1N(F)C(=O)C(F)(F)C1CCOCC1.

What is the InChIKey of tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate?

The InChIKey is ZJNMJWXWMFUQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F6N3O5/c1-22(2,3)38-19(34)17-5-4-16(31-8-10-32(11-9-31)21(36)24(27,28)29)14-18(17)33(30)20(35)23(25,26)15-6-12-37-13-7-15/h4-5,14-15H,6-13H2,1-3H3.

What are the key properties of tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate?

tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate has a molecular weight of 553.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 167435805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).