[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate

C25H20F3N3O5 — CID 19658629

IUPAC[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C25H20F3N3O5/c1-15(30-31-23(33)22(32)29-19-9-7-18(8-10-19)25(26,27)28)16-3-13-21(14-4-16)36-24(34)17-5-11-20(35-2)12-6-17/h3-14H,1-2H3,(H,29,32)(H,31,33)/b30-15+
InChIKeyJCQBLQFHWKARLY-FJEPWZHXSA-N
MW499.45 g/mol
LogP4.41
Rot. Bonds6

About [4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate

[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate (PubChem CID 19658629) has the molecular formula C25H20F3N3O5 and a molecular weight of 499.45 g/mol. Its IUPAC name is [4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate
PubChem CID19658629
Molecular FormulaC25H20F3N3O5
Molecular Weight499.45 g/mol
Exact Mass499.14
IUPAC Name[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C25H20F3N3O5/c1-15(30-31-23(33)22(32)29-19-9-7-18(8-10-19)25(26,27)28)16-3-13-21(14-4-16)36-24(34)17-5-11-20(35-2)12-6-17/h3-14H,1-2H3,(H,29,32)(H,31,33)/b30-15+
InChIKeyJCQBLQFHWKARLY-FJEPWZHXSA-N
XLogP4.41
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)ethylideneamino]oxamide
CID 3377445
[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate
CID 19661391
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
N-(4-chlorophenyl)-N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 19661028
[4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659120
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 19660784
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 4100154
[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 5051283
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
[4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate
CID 19658750
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4140531

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate (CID 19658629) is [4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate?
The InChIKey is JCQBLQFHWKARLY-FJEPWZHXSA-N. The full InChI is InChI=1S/C25H20F3N3O5/c1-15(30-31-23(33)22(32)29-19-9-7-18(8-10-19)25(26,27)28)16-3-13-21(14-4-16)36-24(34)17-5-11-20(35-2)12-6-17/h3-14H,1-2H3,(H,29,32)(H,31,33)/b30-15+.
What are the key properties of [4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate?
[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate has a molecular weight of 499.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 19658629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).