2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole

C24H17BrClF6N5 — CID 11498102

About 2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole

2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole (PubChem CID 11498102) has the molecular formula C24H17BrClF6N5 and a molecular weight of 604.78 g/mol. Its IUPAC name is 2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole
• PubChem CID: 11498102
• Molecular Formula: C24H17BrClF6N5
• Molecular Weight: 604.78 g/mol
• Exact Mass: 603.03
• IUPAC Name: 2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole
• SMILES: C[C@@H]1CN(c2ncc(Br)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
• InChI: InChI=1S/C24H17BrClF6N5/c1-11-10-36(22-16(26)8-14(25)9-33-22)2-3-37(11)23-34-19-7-13(24(30,31)32)6-15(21(19)35-23)12-4-17(27)20(29)18(28)5-12/h4-9,11H,2-3,10H2,1H3,(H,34,35)/t11-/m1/s1
• InChIKey: JFKZAACOMOMDJO-LLVKDONJSA-N
• XLogP: 7.19
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole?

The IUPAC name of 2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole (CID 11498102) is 2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole.

What is the SMILES notation for 2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole?

The canonical SMILES for 2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole is C[C@@H]1CN(c2ncc(Br)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1.

What is the InChIKey of 2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole?

The InChIKey is JFKZAACOMOMDJO-LLVKDONJSA-N. The full InChI is InChI=1S/C24H17BrClF6N5/c1-11-10-36(22-16(26)8-14(25)9-33-22)2-3-37(11)23-34-19-7-13(24(30,31)32)6-15(21(19)35-23)12-4-17(27)20(29)18(28)5-12/h4-9,11H,2-3,10H2,1H3,(H,34,35)/t11-/m1/s1.

What are the key properties of 2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole?

2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole has a molecular weight of 604.78 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-(5-bromo-3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole is sourced from PubChem (CID 11498102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).