4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide

C26H28ClFN6O3 — CID 118424123

About 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 118424123) 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]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 118424123
• Molecular Formula: C26H28ClFN6O3
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.19
• IUPAC Name: 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
• SMILES: Cc1cc(NC(=O)c2nc[nH]c2C(=O)NCCN2CCCCC2)ccc1NC(=O)c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H28ClFN6O3/c1-16-13-18(6-8-21(16)33-24(35)19-7-5-17(28)14-20(19)27)32-26(37)23-22(30-15-31-23)25(36)29-9-12-34-10-3-2-4-11-34/h5-8,13-15H,2-4,9-12H2,1H3,(H,29,36)(H,30,31)(H,32,37)(H,33,35)
• InChIKey: LCRTZFWXHAQPOY-UHFFFAOYSA-N
• XLogP: 4.23
• 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	4.23
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]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide?

The IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide (CID 118424123) is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide.

What is the SMILES notation for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide?

The canonical SMILES for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide is Cc1cc(NC(=O)c2nc[nH]c2C(=O)NCCN2CCCCC2)ccc1NC(=O)c1ccc(F)cc1Cl.

What is the InChIKey of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide?

The InChIKey is LCRTZFWXHAQPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O3/c1-16-13-18(6-8-21(16)33-24(35)19-7-5-17(28)14-20(19)27)32-26(37)23-22(30-15-31-23)25(36)29-9-12-34-10-3-2-4-11-34/h5-8,13-15H,2-4,9-12H2,1H3,(H,29,36)(H,30,31)(H,32,37)(H,33,35).

What are the key properties of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide?

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 527.00 g/mol, XLogP of 4.23, 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]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118424123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).