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

C26H28ClFN6O3 — CID 118419417

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

1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide (PubChem CID 118419417) has the molecular formula C26H28ClFN6O3 and a molecular weight of 527.00 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide
• PubChem CID: 118419417
• Molecular Formula: C26H28ClFN6O3
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.19
• IUPAC Name: 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide
• SMILES: C[C@@H]1CCCN(CCNC(=O)c2c(C(N)=O)ncn2-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)C1
• InChI: InChI=1S/C26H28ClFN6O3/c1-16-3-2-11-33(14-16)12-10-30-26(37)23-22(24(29)35)31-15-34(23)19-7-5-18(6-8-19)32-25(36)20-9-4-17(28)13-21(20)27/h4-9,13,15-16H,2-3,10-12,14H2,1H3,(H2,29,35)(H,30,37)(H,32,36)/t16-/m1/s1
• InChIKey: MZKBMZLDRIKVGW-MRXNPFEDSA-N
• XLogP: 3.48
• TPSA: 122.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	3.48
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]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide?

The IUPAC name of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide (CID 118419417) is 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide.

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

The canonical SMILES for 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide is C[C@@H]1CCCN(CCNC(=O)c2c(C(N)=O)ncn2-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)C1.

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

The InChIKey is MZKBMZLDRIKVGW-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28ClFN6O3/c1-16-3-2-11-33(14-16)12-10-30-26(37)23-22(24(29)35)31-15-34(23)19-7-5-18(6-8-19)32-25(36)20-9-4-17(28)13-21(20)27/h4-9,13,15-16H,2-3,10-12,14H2,1H3,(H2,29,35)(H,30,37)(H,32,36)/t16-/m1/s1.

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

1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide has a molecular weight of 527.00 g/mol, XLogP of 3.48, 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]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).