1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide

C30H33ClF2N6O4 — CID 156807644

About 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide

1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide (PubChem CID 156807644) has the molecular formula C30H33ClF2N6O4 and a molecular weight of 615.08 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide
• PubChem CID: 156807644
• Molecular Formula: C30H33ClF2N6O4
• Molecular Weight: 615.08 g/mol
• Exact Mass: 614.22
• IUPAC Name: 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NC5CCNCC5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C30H33ClF2N6O4/c1-38-23(21-5-6-24(43-2)26(33)25(21)32)16-35-27(38)29(41)37-19-3-4-20(22(31)15-19)30(42)39-13-9-17(10-14-39)28(40)36-18-7-11-34-12-8-18/h3-6,15-18,34H,7-14H2,1-2H3,(H,36,40)(H,37,41)
• InChIKey: IKGVUWYUDFRMJS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.08
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide (CID 156807644) is 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NC5CCNCC5)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide?

The InChIKey is IKGVUWYUDFRMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O4/c1-38-23(21-5-6-24(43-2)26(33)25(21)32)16-35-27(38)29(41)37-19-3-4-20(22(31)15-19)30(42)39-13-9-17(10-14-39)28(40)36-18-7-11-34-12-8-18/h3-6,15-18,34H,7-14H2,1-2H3,(H,36,40)(H,37,41).

What are the key properties of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide?

1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide has a molecular weight of 615.08 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide is sourced from PubChem (CID 156807644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).