5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide

C28H33ClFN7O3 — CID 118419440

About 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide

5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 118419440) has the molecular formula C28H33ClFN7O3 and a molecular weight of 570.07 g/mol. Its IUPAC name is 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 118419440
• Molecular Formula: C28H33ClFN7O3
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.23
• IUPAC Name: 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide
• SMILES: CN1CCN(CC(C)(C)CN(C(=O)c2[nH]cnc2C(N)=O)c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)CC1
• InChI: InChI=1S/C28H33ClFN7O3/c1-28(2,15-36-12-10-35(3)11-13-36)16-37(27(40)24-23(25(31)38)32-17-33-24)20-7-5-19(6-8-20)34-26(39)21-9-4-18(30)14-22(21)29/h4-9,14,17H,10-13,15-16H2,1-3H3,(H2,31,38)(H,32,33)(H,34,39)
• InChIKey: KOAJPWLGEOEIQL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 127.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide?

The IUPAC name of 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide (CID 118419440) is 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide.

What is the SMILES notation for 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide?

The canonical SMILES for 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide is CN1CCN(CC(C)(C)CN(C(=O)c2[nH]cnc2C(N)=O)c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)CC1.

What is the InChIKey of 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide?

The InChIKey is KOAJPWLGEOEIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN7O3/c1-28(2,15-36-12-10-35(3)11-13-36)16-37(27(40)24-23(25(31)38)32-17-33-24)20-7-5-19(6-8-20)34-26(39)21-9-4-18(30)14-22(21)29/h4-9,14,17H,10-13,15-16H2,1-3H3,(H2,31,38)(H,32,33)(H,34,39).

What are the key properties of 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide?

5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 570.07 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).