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

C24H18BrF6N5 — CID 11713897

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

2-[(3S)-4-(3-bromo-2-pyridinyl)-3-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole (PubChem CID 11713897) has the molecular formula C24H18BrF6N5 and a molecular weight of 570.34 g/mol. Its IUPAC name is 2-[(3S)-4-(3-bromo-2-pyridinyl)-3-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[(3S)-4-(3-bromo-2-pyridinyl)-3-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole
• PubChem CID: 11713897
• Molecular Formula: C24H18BrF6N5
• Molecular Weight: 570.34 g/mol
• Exact Mass: 569.06
• IUPAC Name: 2-[(3S)-4-(3-bromo-2-pyridinyl)-3-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole
• SMILES: C[C@H]1CN(c2nc3c(-c4cc(F)c(F)c(F)c4)cc(C(F)(F)F)cc3[nH]2)CCN1c1ncccc1Br
• InChI: InChI=1S/C24H18BrF6N5/c1-12-11-35(5-6-36(12)22-16(25)3-2-4-32-22)23-33-19-10-14(24(29,30)31)9-15(21(19)34-23)13-7-17(26)20(28)18(27)8-13/h2-4,7-10,12H,5-6,11H2,1H3,(H,33,34)/t12-/m0/s1
• InChIKey: LBTSPUYNHKIJJS-LBPRGKRZSA-N
• XLogP: 6.54
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.34
LogP ≤ 5	6.54
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-[(3S)-4-(3-bromo-2-pyridinyl)-3-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole?

The IUPAC name of 2-[(3S)-4-(3-bromo-2-pyridinyl)-3-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole (CID 11713897) is 2-[(3S)-4-(3-bromo-2-pyridinyl)-3-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole.

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

The canonical SMILES for 2-[(3S)-4-(3-bromo-2-pyridinyl)-3-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole is C[C@H]1CN(c2nc3c(-c4cc(F)c(F)c(F)c4)cc(C(F)(F)F)cc3[nH]2)CCN1c1ncccc1Br.

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

The InChIKey is LBTSPUYNHKIJJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H18BrF6N5/c1-12-11-35(5-6-36(12)22-16(25)3-2-4-32-22)23-33-19-10-14(24(29,30)31)9-15(21(19)34-23)13-7-17(26)20(28)18(27)8-13/h2-4,7-10,12H,5-6,11H2,1H3,(H,33,34)/t12-/m0/s1.

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

2-[(3S)-4-(3-bromo-2-pyridinyl)-3-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole has a molecular weight of 570.34 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4-(3-bromo-2-pyridinyl)-3-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole is sourced from PubChem (CID 11713897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).