[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate

C24H16BrClF3N3O4 — CID 19659106

IUPAC[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C24H16BrClF3N3O4/c1-13(14-6-9-16(10-7-14)36-23(35)17-4-2-3-5-18(17)25)31-32-22(34)21(33)30-20-12-15(24(27,28)29)8-11-19(20)26/h2-12H,1H3,(H,30,33)(H,32,34)/b31-13+
InChIKeySQZHPLKWOHJMTA-IURWMYGYSA-N
MW582.76 g/mol
LogP5.82
Rot. Bonds5

About [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate

[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate (PubChem CID 19659106) has the molecular formula C24H16BrClF3N3O4 and a molecular weight of 582.76 g/mol. Its IUPAC name is [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
PubChem CID19659106
Molecular FormulaC24H16BrClF3N3O4
Molecular Weight582.76 g/mol
Exact Mass581.00
IUPAC Name[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C24H16BrClF3N3O4/c1-13(14-6-9-16(10-7-14)36-23(35)17-4-2-3-5-18(17)25)31-32-22(34)21(33)30-20-12-15(24(27,28)29)8-11-19(20)26/h2-12H,1H3,(H,30,33)(H,32,34)/b31-13+
InChIKeySQZHPLKWOHJMTA-IURWMYGYSA-N
XLogP5.82
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.76
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 19660784
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(1-phenylethylideneamino)oxamide
CID 3457721
[4-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 5105772
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 5051458
[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19659876
[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate
CID 19658629
[4-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4217783
[2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
CID 19658755
[4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 19658334
[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19660394
[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4140531
2-chloro-N-(1-phenylethylideneamino)-5-(trifluoromethyl)aniline
CID 3312956

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate (CID 19659106) is [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate is C/C(=N\NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate?
The InChIKey is SQZHPLKWOHJMTA-IURWMYGYSA-N. The full InChI is InChI=1S/C24H16BrClF3N3O4/c1-13(14-6-9-16(10-7-14)36-23(35)17-4-2-3-5-18(17)25)31-32-22(34)21(33)30-20-12-15(24(27,28)29)8-11-19(20)26/h2-12H,1H3,(H,30,33)(H,32,34)/b31-13+.
What are the key properties of [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate?
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate has a molecular weight of 582.76 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 19659106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).