1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide

C19H15FIN5O3 — CID 118419181

IUPAC1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
SMILESCNC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3I)cc2)c1C(N)=O
InChIInChI=1S/C19H15FIN5O3/c1-23-19(29)15-16(17(22)27)26(9-24-15)12-5-3-11(4-6-12)25-18(28)13-7-2-10(20)8-14(13)21/h2-9H,1H3,(H2,22,27)(H,23,29)(H,25,28)
InChIKeyXAFODSWNZCTWHA-UHFFFAOYSA-N
MW507.26 g/mol
LogP2.33
Rot. Bonds5

About 1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide

1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide (PubChem CID 118419181) has the molecular formula C19H15FIN5O3 and a molecular weight of 507.26 g/mol. Its IUPAC name is 1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
PubChem CID118419181
Molecular FormulaC19H15FIN5O3
Molecular Weight507.26 g/mol
Exact Mass507.02
IUPAC Name1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
SMILESCNC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3I)cc2)c1C(N)=O
InChIInChI=1S/C19H15FIN5O3/c1-23-19(29)15-16(17(22)27)26(9-24-15)12-5-3-11(4-6-12)25-18(28)13-7-2-10(20)8-14(13)21/h2-9H,1H3,(H2,22,27)(H,23,29)(H,25,28)
InChIKeyXAFODSWNZCTWHA-UHFFFAOYSA-N
XLogP2.33
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.26
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-chloro-5-fluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419005
1-[4-[(2-fluoro-3-methoxybenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419565
1-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419305
1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118418999
1-[4-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419322
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide
CID 118419425
1-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419316
1-[4-[(2-chlorobenzoyl)amino]-3-fluorophenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419872
1-[4-[(2-chlorobenzoyl)amino]phenyl]imidazole-4,5-dicarboxamide
CID 118419330
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide
CID 118419024
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide
CID 118419493
1-[4-[(2-chloro-3-methoxybenzoyl)amino]phenyl]-4-N-ethylimidazole-4,5-dicarboxamide
CID 118419406

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide?
The IUPAC name of 1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide (CID 118419181) is 1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide?
The canonical SMILES for 1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide is CNC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3I)cc2)c1C(N)=O.
What is the InChIKey of 1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide?
The InChIKey is XAFODSWNZCTWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FIN5O3/c1-23-19(29)15-16(17(22)27)26(9-24-15)12-5-3-11(4-6-12)25-18(28)13-7-2-10(20)8-14(13)21/h2-9H,1H3,(H2,22,27)(H,23,29)(H,25,28).
What are the key properties of 1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide?
1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide has a molecular weight of 507.26 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).