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

C26H21Cl2FN6O2 — CID 121399253

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

2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121399253) has the molecular formula C26H21Cl2FN6O2 and a molecular weight of 539.40 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 121399253
• Molecular Formula: C26H21Cl2FN6O2
• Molecular Weight: 539.40 g/mol
• Exact Mass: 538.11
• IUPAC Name: 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: COc1ccc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)[nH]c2c1
• InChI: InChI=1S/C26H21Cl2FN6O2/c1-14-31-13-35(34-14)17-9-20(27)24(21(28)10-17)26(36)30-12-19(15-4-3-5-16(29)8-15)25-32-22-7-6-18(37-2)11-23(22)33-25/h3-11,13,19H,12H2,1-2H3,(H,30,36)(H,32,33)/t19-/m0/s1
• InChIKey: ZUDIIEWYPZSGQZ-IBGZPJMESA-N
• XLogP: 5.47
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.40
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121399253) is 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

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

The canonical SMILES for 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is COc1ccc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)[nH]c2c1.

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

The InChIKey is ZUDIIEWYPZSGQZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21Cl2FN6O2/c1-14-31-13-35(34-14)17-9-20(27)24(21(28)10-17)26(36)30-12-19(15-4-3-5-16(29)8-15)25-32-22-7-6-18(37-2)11-23(22)33-25/h3-11,13,19H,12H2,1-2H3,(H,30,36)(H,32,33)/t19-/m0/s1.

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

2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 539.40 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121399253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).