(2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate

C28H24Cl2F3N3O6 — CID 142302258

About (2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate

(2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate (PubChem CID 142302258) has the molecular formula C28H24Cl2F3N3O6 and a molecular weight of 626.42 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate
• PubChem CID: 142302258
• Molecular Formula: C28H24Cl2F3N3O6
• Molecular Weight: 626.42 g/mol
• Exact Mass: 625.10
• IUPAC Name: (2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate
• SMILES: O=C(NC(Cc1ccc(COC2CC(Nc3ccccn3)C2)cc1)C(=O)OOC(=O)C(F)(F)F)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H24Cl2F3N3O6/c29-20-4-3-5-21(30)24(20)25(37)36-22(26(38)41-42-27(39)28(31,32)33)12-16-7-9-17(10-8-16)15-40-19-13-18(14-19)35-23-6-1-2-11-34-23/h1-11,18-19,22H,12-15H2,(H,34,35)(H,36,37)
• InChIKey: CPIBTWBZKZEQOL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.42
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate (CID 142302258) is (2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate is O=C(NC(Cc1ccc(COC2CC(Nc3ccccn3)C2)cc1)C(=O)OOC(=O)C(F)(F)F)c1c(Cl)cccc1Cl.

What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate?

The InChIKey is CPIBTWBZKZEQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F3N3O6/c29-20-4-3-5-21(30)24(20)25(37)36-22(26(38)41-42-27(39)28(31,32)33)12-16-7-9-17(10-8-16)15-40-19-13-18(14-19)35-23-6-1-2-11-34-23/h1-11,18-19,22H,12-15H2,(H,34,35)(H,36,37).

What are the key properties of (2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate?

(2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate has a molecular weight of 626.42 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate is sourced from PubChem (CID 142302258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).