(2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate

C43H38F8N4O6 — CID 142703181

IUPAC(2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate
SMILESCC(C)(C(=O)OOC(=O)C(F)(F)F)N1CCC(N(Cc2ccc(-c3ccccc3)c(C(F)(F)F)c2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1
InChIInChI=1S/C43H38F8N4O6/c1-41(2,39(58)60-61-40(59)43(49,50)51)53-21-19-29(20-22-53)54(24-26-15-17-30(27-9-4-3-5-10-27)32(23-26)42(46,47)48)36(56)25-55-34-14-7-6-12-31(34)38(57)52-35(55)18-16-28-11-8-13-33(44)37(28)45/h3-15,17,23,29H,16,18-22,24-25H2,1-2H3
InChIKeyUQVVGVAPLQPDKV-UHFFFAOYSA-N
MW858.78 g/mol
LogP7.98
Rot. Bonds11

About (2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate

(2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate (PubChem CID 142703181) has the molecular formula C43H38F8N4O6 and a molecular weight of 858.78 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate
PubChem CID142703181
Molecular FormulaC43H38F8N4O6
Molecular Weight858.78 g/mol
Exact Mass858.27
IUPAC Name(2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate
SMILESCC(C)(C(=O)OOC(=O)C(F)(F)F)N1CCC(N(Cc2ccc(-c3ccccc3)c(C(F)(F)F)c2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1
InChIInChI=1S/C43H38F8N4O6/c1-41(2,39(58)60-61-40(59)43(49,50)51)53-21-19-29(20-22-53)54(24-26-15-17-30(27-9-4-3-5-10-27)32(23-26)42(46,47)48)36(56)25-55-34-14-7-6-12-31(34)38(57)52-35(55)18-16-28-11-8-13-33(44)37(28)45/h3-15,17,23,29H,16,18-22,24-25H2,1-2H3
InChIKeyUQVVGVAPLQPDKV-UHFFFAOYSA-N
XLogP7.98
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.78
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate (CID 142703181) is (2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate is CC(C)(C(=O)OOC(=O)C(F)(F)F)N1CCC(N(Cc2ccc(-c3ccccc3)c(C(F)(F)F)c2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate?
The InChIKey is UQVVGVAPLQPDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F8N4O6/c1-41(2,39(58)60-61-40(59)43(49,50)51)53-21-19-29(20-22-53)54(24-26-15-17-30(27-9-4-3-5-10-27)32(23-26)42(46,47)48)36(56)25-55-34-14-7-6-12-31(34)38(57)52-35(55)18-16-28-11-8-13-33(44)37(28)45/h3-15,17,23,29H,16,18-22,24-25H2,1-2H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate?
(2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate has a molecular weight of 858.78 g/mol, XLogP of 7.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-phenyl-3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]-2-methylpropaneperoxoate is sourced from PubChem (CID 142703181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).