(2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate

C32H39F3N4O6 — CID 153328280

About (2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate

(2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate (PubChem CID 153328280) has the molecular formula C32H39F3N4O6 and a molecular weight of 632.68 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate
• PubChem CID: 153328280
• Molecular Formula: C32H39F3N4O6
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.28
• IUPAC Name: (2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate
• SMILES: CC[C@@H]1CN(Cc2cc([C@](C)(OCc3cn(CC)nn3)C(C)(C)C(=O)OOC(=O)C(F)(F)F)ccc2C)Cc2ccccc2O1
• InChI: InChI=1S/C32H39F3N4O6/c1-7-26-19-38(16-22-11-9-10-12-27(22)43-26)17-23-15-24(14-13-21(23)3)31(6,42-20-25-18-39(8-2)37-36-25)30(4,5)28(40)44-45-29(41)32(33,34)35/h9-15,18,26H,7-8,16-17,19-20H2,1-6H3/t26-,31+/m1/s1
• InChIKey: WRCXXKBPXBZQSR-NEEKEDPPSA-N
• XLogP: 5.80
• TPSA: 105.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate (CID 153328280) is (2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate is CC[C@@H]1CN(Cc2cc([C@](C)(OCc3cn(CC)nn3)C(C)(C)C(=O)OOC(=O)C(F)(F)F)ccc2C)Cc2ccccc2O1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate?

The InChIKey is WRCXXKBPXBZQSR-NEEKEDPPSA-N. The full InChI is InChI=1S/C32H39F3N4O6/c1-7-26-19-38(16-22-11-9-10-12-27(22)43-26)17-23-15-24(14-13-21(23)3)31(6,42-20-25-18-39(8-2)37-36-25)30(4,5)28(40)44-45-29(41)32(33,34)35/h9-15,18,26H,7-8,16-17,19-20H2,1-6H3/t26-,31+/m1/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate?

(2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate has a molecular weight of 632.68 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate is sourced from PubChem (CID 153328280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).