N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C30H30ClF2N5O5 — CID 167664489

About N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 167664489) has the molecular formula C30H30ClF2N5O5 and a molecular weight of 614.05 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 167664489
• Molecular Formula: C30H30ClF2N5O5
• Molecular Weight: 614.05 g/mol
• Exact Mass: 613.19
• IUPAC Name: N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CC5CCC(=O)C5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C30H30ClF2N5O5/c1-36-23(21-7-8-24(43-2)27(33)26(21)32)16-34-28(36)29(41)35-18-4-6-20(22(31)15-18)30(42)38-11-9-37(10-12-38)25(40)14-17-3-5-19(39)13-17/h4,6-8,15-17H,3,5,9-14H2,1-2H3,(H,35,41)
• InChIKey: SKTJYKGKTBVJTR-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.05
LogP ≤ 5	4.32
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-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 167664489) is N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CC5CCC(=O)C5)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is SKTJYKGKTBVJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N5O5/c1-36-23(21-7-8-24(43-2)27(33)26(21)32)16-34-28(36)29(41)35-18-4-6-20(22(31)15-18)30(42)38-11-9-37(10-12-38)25(40)14-17-3-5-19(39)13-17/h4,6-8,15-17H,3,5,9-14H2,1-2H3,(H,35,41).

What are the key properties of N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 614.05 g/mol, XLogP of 4.32, 7 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-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 167664489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).