1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide

C27H30ClFN6O3 — CID 118419024

About 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide

1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide (PubChem CID 118419024) has the molecular formula C27H30ClFN6O3 and a molecular weight of 541.03 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide
• PubChem CID: 118419024
• Molecular Formula: C27H30ClFN6O3
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.21
• IUPAC Name: 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide
• SMILES: CC1CCCC(C)N1CCNC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c1C(N)=O
• InChI: InChI=1S/C27H30ClFN6O3/c1-16-4-3-5-17(2)34(16)13-12-31-27(38)23-24(25(30)36)35(15-32-23)20-9-7-19(8-10-20)33-26(37)21-11-6-18(29)14-22(21)28/h6-11,14-17H,3-5,12-13H2,1-2H3,(H2,30,36)(H,31,38)(H,33,37)
• InChIKey: BGQRTQBIJKWGBI-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 122.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide?

The IUPAC name of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide (CID 118419024) is 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide.

What is the SMILES notation for 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide?

The canonical SMILES for 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide is CC1CCCC(C)N1CCNC(=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-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide?

The InChIKey is BGQRTQBIJKWGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3/c1-16-4-3-5-17(2)34(16)13-12-31-27(38)23-24(25(30)36)35(15-32-23)20-9-7-19(8-10-20)33-26(37)21-11-6-18(29)14-22(21)28/h6-11,14-17H,3-5,12-13H2,1-2H3,(H2,30,36)(H,31,38)(H,33,37).

What are the key properties of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide?

1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide has a molecular weight of 541.03 g/mol, XLogP of 4.01, 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-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).