1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide

C19H14ClF2N5O3 — CID 118418999

IUPAC1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
SMILESCNC(=O)c1ncn(-c2ccc(NC(=O)c3c(F)ccc(F)c3Cl)cc2)c1C(N)=O
InChIInChI=1S/C19H14ClF2N5O3/c1-24-19(30)15-16(17(23)28)27(8-25-15)10-4-2-9(3-5-10)26-18(29)13-11(21)6-7-12(22)14(13)20/h2-8H,1H3,(H2,23,28)(H,24,30)(H,26,29)
InChIKeyOVSCXMBASZEVBO-UHFFFAOYSA-N
MW433.80 g/mol
LogP2.51
Rot. Bonds5

About 1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide

1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide (PubChem CID 118418999) has the molecular formula C19H14ClF2N5O3 and a molecular weight of 433.80 g/mol. Its IUPAC name is 1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
PubChem CID118418999
Molecular FormulaC19H14ClF2N5O3
Molecular Weight433.80 g/mol
Exact Mass433.08
IUPAC Name1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
SMILESCNC(=O)c1ncn(-c2ccc(NC(=O)c3c(F)ccc(F)c3Cl)cc2)c1C(N)=O
InChIInChI=1S/C19H14ClF2N5O3/c1-24-19(30)15-16(17(23)28)27(8-25-15)10-4-2-9(3-5-10)26-18(29)13-11(21)6-7-12(22)14(13)20/h2-8H,1H3,(H2,23,28)(H,24,30)(H,26,29)
InChIKeyOVSCXMBASZEVBO-UHFFFAOYSA-N
XLogP2.51
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.80
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419322
1-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419305
1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419181
1-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419316
1-[4-[(2-fluoro-3-methoxybenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419565
1-[4-[(2-chlorobenzoyl)amino]phenyl]imidazole-4,5-dicarboxamide
CID 118419330
1-[4-[(2-chlorobenzoyl)amino]-3-fluorophenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419872
1-[4-[(2-chloro-3-methoxybenzoyl)amino]phenyl]-4-N-ethylimidazole-4,5-dicarboxamide
CID 118419406
1-[6-[(2-chlorobenzoyl)amino]-3-pyridinyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419686
1-[4-[(4-chloropyridine-3-carbonyl)amino]phenyl]-4-N-ethylimidazole-4,5-dicarboxamide
CID 118419378
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide
CID 118419425

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide?
The IUPAC name of 1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide (CID 118418999) is 1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide?
The canonical SMILES for 1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide is CNC(=O)c1ncn(-c2ccc(NC(=O)c3c(F)ccc(F)c3Cl)cc2)c1C(N)=O.
What is the InChIKey of 1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide?
The InChIKey is OVSCXMBASZEVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O3/c1-24-19(30)15-16(17(23)28)27(8-25-15)10-4-2-9(3-5-10)26-18(29)13-11(21)6-7-12(22)14(13)20/h2-8H,1H3,(H2,23,28)(H,24,30)(H,26,29).
What are the key properties of 1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide?
1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide has a molecular weight of 433.80 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-3,6-difluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide is sourced from PubChem (CID 118418999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).