3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide

C19H18ClFN4O3 — CID 166396855

IUPAC3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide
SMILESNC(=O)c1cc(F)cc(C(=O)NC/C=C/CNC(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C19H18ClFN4O3/c20-15-4-3-11(10-16(15)22)18(27)24-5-1-2-6-25-19(28)13-7-12(17(23)26)8-14(21)9-13/h1-4,7-10H,5-6,22H2,(H2,23,26)(H,24,27)(H,25,28)/b2-1+
InChIKeyHAYANVLGDWAUBA-OWOJBTEDSA-N
MW404.83 g/mol
LogP1.88
Rot. Bonds7

About 3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide

3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide (PubChem CID 166396855) has the molecular formula C19H18ClFN4O3 and a molecular weight of 404.83 g/mol. Its IUPAC name is 3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide
PubChem CID166396855
Molecular FormulaC19H18ClFN4O3
Molecular Weight404.83 g/mol
Exact Mass404.11
IUPAC Name3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide
SMILESNC(=O)c1cc(F)cc(C(=O)NC/C=C/CNC(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C19H18ClFN4O3/c20-15-4-3-11(10-16(15)22)18(27)24-5-1-2-6-25-19(28)13-7-12(17(23)26)8-14(21)9-13/h1-4,7-10H,5-6,22H2,(H2,23,26)(H,24,27)(H,25,28)/b2-1+
InChIKeyHAYANVLGDWAUBA-OWOJBTEDSA-N
XLogP1.88
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide
CID 106179688
3-amino-4-chloro-N-(2-methylpropyl)benzamide
CID 838194
3-amino-4-chloro-N-(2-chloro-4,6-difluorophenyl)benzamide
CID 83081298
3-amino-4-chloro-N-[(4-methylphenyl)methyl]benzamide
CID 16790226
3-amino-4-chloro-N-(2-chloro-5-fluorophenyl)benzamide
CID 107526592
3-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16795062
3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 113326613
4-chloro-3-fluoro-N-prop-2-enylbenzamide
CID 103875478
1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445882
3-amino-4-chloro-N-(4-propylphenyl)benzamide
CID 43378583
3-amino-4-chloro-N-(2-ethoxyethyl)benzamide
CID 43590642
3-amino-4-chloro-N-(2-methoxy-2-methylpropyl)benzamide
CID 104758273

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide (CID 166396855) is 3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide is NC(=O)c1cc(F)cc(C(=O)NC/C=C/CNC(=O)c2ccc(Cl)c(N)c2)c1.
What is the InChIKey of 3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide?
The InChIKey is HAYANVLGDWAUBA-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H18ClFN4O3/c20-15-4-3-11(10-16(15)22)18(27)24-5-1-2-6-25-19(28)13-7-12(17(23)26)8-14(21)9-13/h1-4,7-10H,5-6,22H2,(H2,23,26)(H,24,27)(H,25,28)/b2-1+.
What are the key properties of 3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide?
3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide has a molecular weight of 404.83 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide is sourced from PubChem (CID 166396855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).