N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C31H37ClF2N6O4 — CID 166463532

About N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 166463532) has the molecular formula C31H37ClF2N6O4 and a molecular weight of 631.12 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 166463532
• Molecular Formula: C31H37ClF2N6O4
• Molecular Weight: 631.12 g/mol
• Exact Mass: 630.25
• IUPAC Name: N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]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)CCCCCN(C)C)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C31H37ClF2N6O4/c1-37(2)13-7-5-6-8-26(41)39-14-16-40(17-15-39)31(43)21-10-9-20(18-23(21)32)36-30(42)29-35-19-24(38(29)3)22-11-12-25(44-4)28(34)27(22)33/h9-12,18-19H,5-8,13-17H2,1-4H3,(H,36,42)
• InChIKey: DQIRBERJQYZUNZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.12
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 166463532) is N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]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-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]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)CCCCCN(C)C)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is DQIRBERJQYZUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF2N6O4/c1-37(2)13-7-5-6-8-26(41)39-14-16-40(17-15-39)31(43)21-10-9-20(18-23(21)32)36-30(42)29-35-19-24(38(29)3)22-11-12-25(44-4)28(34)27(22)33/h9-12,18-19H,5-8,13-17H2,1-4H3,(H,36,42).

What are the key properties of N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 631.12 g/mol, XLogP of 4.69, 11 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-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166463532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).