6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine

C25H19F9N6 — CID 11541493

About 6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine

6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine (PubChem CID 11541493) has the molecular formula C25H19F9N6 and a molecular weight of 574.45 g/mol. Its IUPAC name is 6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine.

Molecular Properties

• Compound Name: 6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine
• PubChem CID: 11541493
• Molecular Formula: C25H19F9N6
• Molecular Weight: 574.45 g/mol
• Exact Mass: 574.15
• IUPAC Name: 6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine
• SMILES: Fc1cc(CNc2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc(F)c1F
• InChI: InChI=1S/C25H19F9N6/c26-16-8-13(9-17(27)20(16)28)12-36-18-10-14(24(29,30)31)11-19-21(18)38-23(37-19)40-6-4-39(5-7-40)22-15(25(32,33)34)2-1-3-35-22/h1-3,8-11,36H,4-7,12H2,(H,37,38)
• InChIKey: RBGVGWQVZFVNHY-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 60.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.45
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine?

The IUPAC name of 6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine (CID 11541493) is 6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine.

What is the SMILES notation for 6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine?

The canonical SMILES for 6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine is Fc1cc(CNc2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc(F)c1F.

What is the InChIKey of 6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine?

The InChIKey is RBGVGWQVZFVNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F9N6/c26-16-8-13(9-17(27)20(16)28)12-36-18-10-14(24(29,30)31)11-19-21(18)38-23(37-19)40-6-4-39(5-7-40)22-15(25(32,33)34)2-1-3-35-22/h1-3,8-11,36H,4-7,12H2,(H,37,38).

What are the key properties of 6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine?

6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine has a molecular weight of 574.45 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1H-benzimidazol-4-amine is sourced from PubChem (CID 11541493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).