2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C27H23ClF3N7O — CID 121407242

About 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121407242) has the molecular formula C27H23ClF3N7O and a molecular weight of 553.98 g/mol. Its IUPAC name is 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 121407242
• Molecular Formula: C27H23ClF3N7O
• Molecular Weight: 553.98 g/mol
• Exact Mass: 553.16
• IUPAC Name: 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: Cc1ncn(-c2ccc(C(=O)NCC(c3ccc(C(F)(F)F)nc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)n1
• InChI: InChI=1S/C27H23ClF3N7O/c1-14-8-22-23(9-15(14)2)36-25(35-22)20(17-4-7-24(32-11-17)27(29,30)31)12-33-26(39)19-6-5-18(10-21(19)28)38-13-34-16(3)37-38/h4-11,13,20H,12H2,1-3H3,(H,33,39)(H,35,36)
• InChIKey: LVHJXXDBIWCVDW-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.98
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121407242) is 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2ccc(C(=O)NCC(c3ccc(C(F)(F)F)nc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)n1.

What is the InChIKey of 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is LVHJXXDBIWCVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N7O/c1-14-8-22-23(9-15(14)2)36-25(35-22)20(17-4-7-24(32-11-17)27(29,30)31)12-33-26(39)19-6-5-18(10-21(19)28)38-13-34-16(3)37-38/h4-11,13,20H,12H2,1-3H3,(H,33,39)(H,35,36).

What are the key properties of 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 553.98 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121407242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).