2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C29H26Cl3N7O3 — CID 121399260

About 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121399260) has the molecular formula C29H26Cl3N7O3 and a molecular weight of 626.93 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 121399260
• Molecular Formula: C29H26Cl3N7O3
• Molecular Weight: 626.93 g/mol
• Exact Mass: 625.12
• IUPAC Name: 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3ccc(C(=O)N(C)C)cc3)[nH]c2cc1Cl
• InChI: InChI=1S/C29H26Cl3N7O3/c1-15-34-14-39(37-15)18-9-21(31)26(22(32)10-18)28(40)33-13-19(16-5-7-17(8-6-16)29(41)38(2)3)27-35-23-11-20(30)25(42-4)12-24(23)36-27/h5-12,14,19H,13H2,1-4H3,(H,33,40)(H,35,36)/t19-/m0/s1
• InChIKey: NKGGEZNZIFMNMK-IBGZPJMESA-N
• XLogP: 5.68
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.93
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121399260) is 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3ccc(C(=O)N(C)C)cc3)[nH]c2cc1Cl.

What is the InChIKey of 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is NKGGEZNZIFMNMK-IBGZPJMESA-N. The full InChI is InChI=1S/C29H26Cl3N7O3/c1-15-34-14-39(37-15)18-9-21(31)26(22(32)10-18)28(40)33-13-19(16-5-7-17(8-6-16)29(41)38(2)3)27-35-23-11-20(30)25(42-4)12-24(23)36-27/h5-12,14,19H,13H2,1-4H3,(H,33,40)(H,35,36)/t19-/m0/s1.

What are the key properties of 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 626.93 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-(dimethylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121399260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).