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

C26H28ClFN6O3 — CID 118419268

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

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 118419268) has the molecular formula C26H28ClFN6O3 and a molecular weight of 527.00 g/mol. Its IUPAC name is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 118419268
• Molecular Formula: C26H28ClFN6O3
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.19
• IUPAC Name: 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
• SMILES: CC1CCCN(CCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)C1
• InChI: InChI=1S/C26H28ClFN6O3/c1-16-3-2-11-34(14-16)12-10-29-25(36)22-23(31-15-30-22)26(37)33-19-7-5-18(6-8-19)32-24(35)20-9-4-17(28)13-21(20)27/h4-9,13,15-16H,2-3,10-12,14H2,1H3,(H,29,36)(H,30,31)(H,32,35)(H,33,37)
• InChIKey: VGECYVBYMFPGKU-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 119.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide (CID 118419268) is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide.

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

The canonical SMILES for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide is CC1CCCN(CCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)C1.

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

The InChIKey is VGECYVBYMFPGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O3/c1-16-3-2-11-34(14-16)12-10-29-25(36)22-23(31-15-30-22)26(37)33-19-7-5-18(6-8-19)32-24(35)20-9-4-17(28)13-21(20)27/h4-9,13,15-16H,2-3,10-12,14H2,1H3,(H,29,36)(H,30,31)(H,32,35)(H,33,37).

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

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 527.00 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).