2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C26H20Cl2F2N6O — CID 121407232

About 2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121407232) has the molecular formula C26H20Cl2F2N6O and a molecular weight of 541.39 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 121407232
• Molecular Formula: C26H20Cl2F2N6O
• Molecular Weight: 541.39 g/mol
• Exact Mass: 540.10
• IUPAC Name: 2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3cc(F)c4nc(C)[nH]c4c3)c(Cl)c2)n1
• InChI: InChI=1S/C26H20Cl2F2N6O/c1-13-32-12-36(35-13)18-9-20(27)24(21(28)10-18)26(37)31-11-19(15-4-3-5-17(29)6-15)16-7-22(30)25-23(8-16)33-14(2)34-25/h3-10,12,19H,11H2,1-2H3,(H,31,37)(H,33,34)/t19-/m0/s1
• InChIKey: QUUULBGFFCEQRH-IBGZPJMESA-N
• XLogP: 5.91
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.39
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121407232) is 2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for 2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for 2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3cc(F)c4nc(C)[nH]c4c3)c(Cl)c2)n1.

What is the InChIKey of 2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is QUUULBGFFCEQRH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H20Cl2F2N6O/c1-13-32-12-36(35-13)18-9-20(27)24(21(28)10-18)26(37)31-11-19(15-4-3-5-17(29)6-15)16-7-22(30)25-23(8-16)33-14(2)34-25/h3-10,12,19H,11H2,1-2H3,(H,31,37)(H,33,34)/t19-/m0/s1.

What are the key properties of 2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 541.39 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121407232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).