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

C24H17ClF3N3O4 — CID 19660784

IUPAC[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H17ClF3N3O4/c1-14(15-7-10-18(11-8-15)35-23(34)16-5-3-2-4-6-16)30-31-22(33)21(32)29-20-13-17(24(26,27)28)9-12-19(20)25/h2-13H,1H3,(H,29,32)(H,31,33)/b30-14+
InChIKeyPRBMEQDBPBDXFH-AMVVHIIESA-N
MW503.86 g/mol
LogP5.06
Rot. Bonds5

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

[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate (PubChem CID 19660784) has the molecular formula C24H17ClF3N3O4 and a molecular weight of 503.86 g/mol. Its IUPAC name is [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
PubChem CID19660784
Molecular FormulaC24H17ClF3N3O4
Molecular Weight503.86 g/mol
Exact Mass503.09
IUPAC Name[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
SMILESC/C(=N\NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H17ClF3N3O4/c1-14(15-7-10-18(11-8-15)35-23(34)16-5-3-2-4-6-16)30-31-22(33)21(32)29-20-13-17(24(26,27)28)9-12-19(20)25/h2-13H,1H3,(H,29,32)(H,31,33)/b30-14+
InChIKeyPRBMEQDBPBDXFH-AMVVHIIESA-N
XLogP5.06
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.86
LogP ≤ 55.06
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

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(1-phenylethylideneamino)oxamide
CID 3457721
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
CID 19659106
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 5051458
[4-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 5105772
[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate
CID 19658629
[4-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 19658334
2-chloro-N-(1-phenylethylideneamino)-5-(trifluoromethyl)aniline
CID 3312956
[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19660394
[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19659876
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3680853
[4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 19658161
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate (CID 19660784) is [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate is C/C(=N\NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate?
The InChIKey is PRBMEQDBPBDXFH-AMVVHIIESA-N. The full InChI is InChI=1S/C24H17ClF3N3O4/c1-14(15-7-10-18(11-8-15)35-23(34)16-5-3-2-4-6-16)30-31-22(33)21(32)29-20-13-17(24(26,27)28)9-12-19(20)25/h2-13H,1H3,(H,29,32)(H,31,33)/b30-14+.
What are the key properties of [4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate?
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate has a molecular weight of 503.86 g/mol, XLogP of 5.06, 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] benzoate is sourced from PubChem (CID 19660784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).