2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C26H21Cl2FN6O2 — CID 127032675

About 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 127032675) has the molecular formula C26H21Cl2FN6O2 and a molecular weight of 539.40 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 127032675
• Molecular Formula: C26H21Cl2FN6O2
• Molecular Weight: 539.40 g/mol
• Exact Mass: 538.11
• IUPAC Name: 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@](O)(c3cccc(F)c3)c3ccc4nc(C)[nH]c4c3)c(Cl)c2)n1
• InChI: InChI=1S/C26H21Cl2FN6O2/c1-14-31-13-35(34-14)19-10-20(27)24(21(28)11-19)25(36)30-12-26(37,16-4-3-5-18(29)8-16)17-6-7-22-23(9-17)33-15(2)32-22/h3-11,13,37H,12H2,1-2H3,(H,30,36)(H,32,33)/t26-/m1/s1
• InChIKey: AYCIEMZSVLKCDP-AREMUKBSSA-N
• XLogP: 4.87
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.40
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 127032675) is 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@](O)(c3cccc(F)c3)c3ccc4nc(C)[nH]c4c3)c(Cl)c2)n1.

What is the InChIKey of 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is AYCIEMZSVLKCDP-AREMUKBSSA-N. The full InChI is InChI=1S/C26H21Cl2FN6O2/c1-14-31-13-35(34-14)19-10-20(27)24(21(28)11-19)25(36)30-12-26(37,16-4-3-5-18(29)8-16)17-6-7-22-23(9-17)33-15(2)32-22/h3-11,13,37H,12H2,1-2H3,(H,30,36)(H,32,33)/t26-/m1/s1.

What are the key properties of 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 539.40 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 127032675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).