1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide

C24H26ClFN6O3 — CID 118419425

IUPAC1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide
SMILESCN(C)C(C)(C)CNC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c1C(N)=O
InChIInChI=1S/C24H26ClFN6O3/c1-24(2,31(3)4)12-28-23(35)19-20(21(27)33)32(13-29-19)16-8-6-15(7-9-16)30-22(34)17-10-5-14(26)11-18(17)25/h5-11,13H,12H2,1-4H3,(H2,27,33)(H,28,35)(H,30,34)
InChIKeyFURUQSQEQRLGMY-UHFFFAOYSA-N
MW500.96 g/mol
LogP3.09
Rot. Bonds8

About 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide

1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide (PubChem CID 118419425) has the molecular formula C24H26ClFN6O3 and a molecular weight of 500.96 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide
PubChem CID118419425
Molecular FormulaC24H26ClFN6O3
Molecular Weight500.96 g/mol
Exact Mass500.17
IUPAC Name1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide
SMILESCN(C)C(C)(C)CNC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c1C(N)=O
InChIInChI=1S/C24H26ClFN6O3/c1-24(2,31(3)4)12-28-23(35)19-20(21(27)33)32(13-29-19)16-8-6-15(7-9-16)30-22(34)17-10-5-14(26)11-18(17)25/h5-11,13H,12H2,1-4H3,(H2,27,33)(H,28,35)(H,30,34)
InChIKeyFURUQSQEQRLGMY-UHFFFAOYSA-N
XLogP3.09
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-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-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419181
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide
CID 118419394
1-[4-[(2-chlorobenzoyl)amino]phenyl]imidazole-4,5-dicarboxamide
CID 118419330
1-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419305
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide
CID 118419417
1-[4-[(4-chloropyridine-3-carbonyl)amino]phenyl]-4-N-ethylimidazole-4,5-dicarboxamide
CID 118419378
1-[4-[(2-chloro-3-methoxybenzoyl)amino]phenyl]-4-N-ethylimidazole-4,5-dicarboxamide
CID 118419406
1-[4-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419322
2-chloro-N-[4-(4,5-diformamidoimidazol-1-yl)phenyl]-4-fluorobenzamide
CID 175304291

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide?
The IUPAC name of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide (CID 118419425) is 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide is CN(C)C(C)(C)CNC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c1C(N)=O.
What is the InChIKey of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide?
The InChIKey is FURUQSQEQRLGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O3/c1-24(2,31(3)4)12-28-23(35)19-20(21(27)33)32(13-29-19)16-8-6-15(7-9-16)30-22(34)17-10-5-14(26)11-18(17)25/h5-11,13H,12H2,1-4H3,(H2,27,33)(H,28,35)(H,30,34).
What are the key properties of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide?
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide has a molecular weight of 500.96 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).