N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide

C24H25ClF3N5O — CID 59633234

IUPACN-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide
SMILESC/N=C(C)/C(CNC(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1)=C(/C)N
InChIInChI=1S/C24H25ClF3N5O/c1-14(29)18(15(2)31-3)13-32-23(34)17-10-8-16(9-11-17)21(12-22(30)24(26,27)28)33-20-7-5-4-6-19(20)25/h4-12H,13,29-30H2,1-3H3,(H,32,34)/b18-14-,22-12-,31-15+,33-21+
InChIKeyUPDZVIUYNDWKHS-SIPBQGKBSA-N
MW491.95 g/mol
LogP4.92
Rot. Bonds7

About N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide

N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide (PubChem CID 59633234) has the molecular formula C24H25ClF3N5O and a molecular weight of 491.95 g/mol. Its IUPAC name is N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide
PubChem CID59633234
Molecular FormulaC24H25ClF3N5O
Molecular Weight491.95 g/mol
Exact Mass491.17
IUPAC NameN-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide
SMILESC/N=C(C)/C(CNC(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1)=C(/C)N
InChIInChI=1S/C24H25ClF3N5O/c1-14(29)18(15(2)31-3)13-32-23(34)17-10-8-16(9-11-17)21(12-22(30)24(26,27)28)33-20-7-5-4-6-19(20)25/h4-12H,13,29-30H2,1-3H3,(H,32,34)/b18-14-,22-12-,31-15+,33-21+
InChIKeyUPDZVIUYNDWKHS-SIPBQGKBSA-N
XLogP4.92
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide
CID 59633354
4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 59632881
3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid
CID 173499477
4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide
CID 90795225
methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate
CID 91287966
4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide
CID 90803549
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 42009211
N-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-methylcarbonimidoyl]-3-pyridin-2-ylquinoline-7-carboxamide
CID 155312490
N-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 3262359
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111420190
N-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 3859843
2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 91278625

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide?
The IUPAC name of N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide (CID 59633234) is N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide.
What is the SMILES notation for N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide?
The canonical SMILES for N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide is C/N=C(C)/C(CNC(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1)=C(/C)N.
What is the InChIKey of N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide?
The InChIKey is UPDZVIUYNDWKHS-SIPBQGKBSA-N. The full InChI is InChI=1S/C24H25ClF3N5O/c1-14(29)18(15(2)31-3)13-32-23(34)17-10-8-16(9-11-17)21(12-22(30)24(26,27)28)33-20-7-5-4-6-19(20)25/h4-12H,13,29-30H2,1-3H3,(H,32,34)/b18-14-,22-12-,31-15+,33-21+.
What are the key properties of N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide?
N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide has a molecular weight of 491.95 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide is sourced from PubChem (CID 59633234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).