N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide

C27H28ClF3N6O4 — CID 156807652

About N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide (PubChem CID 156807652) has the molecular formula C27H28ClF3N6O4 and a molecular weight of 593.01 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 156807652
• Molecular Formula: C27H28ClF3N6O4
• Molecular Weight: 593.01 g/mol
• Exact Mass: 592.18
• IUPAC Name: N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide
• SMILES: CN(C)CC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC(F)F)cc4F)n3C)cc2Cl)CC1
• InChI: InChI=1S/C27H28ClF3N6O4/c1-34(2)15-23(38)36-8-10-37(11-9-36)26(40)18-6-4-16(12-20(18)28)33-25(39)24-32-14-22(35(24)3)19-7-5-17(13-21(19)29)41-27(30)31/h4-7,12-14,27H,8-11,15H2,1-3H3,(H,33,39)
• InChIKey: UKLQXPQCXIIPAA-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.01
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide (CID 156807652) is N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide is CN(C)CC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC(F)F)cc4F)n3C)cc2Cl)CC1.

What is the InChIKey of N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide?

The InChIKey is UKLQXPQCXIIPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O4/c1-34(2)15-23(38)36-8-10-37(11-9-36)26(40)18-6-4-16(12-20(18)28)33-25(39)24-32-14-22(35(24)3)19-7-5-17(13-21(19)29)41-27(30)31/h4-7,12-14,27H,8-11,15H2,1-3H3,(H,33,39).

What are the key properties of N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 593.01 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).