propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate

C20H20F3NO5 — CID 89253550

IUPACpropan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)OOC(C)C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO5/c1-12(2)28-29-19(26)13-4-7-15(8-5-13)24-18(25)10-14-6-9-16(27-3)11-17(14)20(21,22)23/h4-9,11-12H,10H2,1-3H3,(H,24,25)
InChIKeyBEHNPGBFURIMIU-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.39
Rot. Bonds7

About propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate

propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate (PubChem CID 89253550) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate
PubChem CID89253550
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Namepropan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)OOC(C)C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO5/c1-12(2)28-29-19(26)13-4-7-15(8-5-13)24-18(25)10-14-6-9-16(27-3)11-17(14)20(21,22)23/h4-9,11-12H,10H2,1-3H3,(H,24,25)
InChIKeyBEHNPGBFURIMIU-UHFFFAOYSA-N
XLogP4.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid
CID 71076797
2-[4-methoxy-2-(trifluoromethyl)phenyl]-N-(3-methylphenyl)acetamide
CID 71078628
N-[4-[hydroxy(propan-2-yloxy)methyl]-3-propan-2-yloxyphenyl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetamide
CID 126690445
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 89284859
4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid
CID 123681704
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenylbenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89284796
2-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9404556
tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate
CID 71111625
2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284701
2-[[4-(5-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89285172
2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284729
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid
CID 89284941

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate?
The IUPAC name of propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate (CID 89253550) is propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate.
What is the SMILES notation for propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate?
The canonical SMILES for propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate is COc1ccc(CC(=O)Nc2ccc(C(=O)OOC(C)C)cc2)c(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate?
The InChIKey is BEHNPGBFURIMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5/c1-12(2)28-29-19(26)13-4-7-15(8-5-13)24-18(25)10-14-6-9-16(27-3)11-17(14)20(21,22)23/h4-9,11-12H,10H2,1-3H3,(H,24,25).
What are the key properties of propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate?
propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate has a molecular weight of 411.38 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzenecarboperoxoate is sourced from PubChem (CID 89253550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).