2-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole

C24H18F7N5 — CID 89147150

About 2-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole

2-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole (PubChem CID 89147150) has the molecular formula C24H18F7N5 and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole
• PubChem CID: 89147150
• Molecular Formula: C24H18F7N5
• Molecular Weight: 509.43 g/mol
• Exact Mass: 509.15
• IUPAC Name: 2-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole
• SMILES: FCc1cccnc1N1CCN(c2nc3c(-c4cc(F)c(F)c(F)c4)cc(C(F)(F)F)cc3[nH]2)CC1
• InChI: InChI=1S/C24H18F7N5/c25-12-13-2-1-3-32-22(13)35-4-6-36(7-5-35)23-33-19-11-15(24(29,30)31)10-16(21(19)34-23)14-8-17(26)20(28)18(27)9-14/h1-3,8-11H,4-7,12H2,(H,33,34)
• InChIKey: YICNQTBVIJCYKP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	5.86
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-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole?

The IUPAC name of 2-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole (CID 89147150) is 2-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole.

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

The canonical SMILES for 2-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole is FCc1cccnc1N1CCN(c2nc3c(-c4cc(F)c(F)c(F)c4)cc(C(F)(F)F)cc3[nH]2)CC1.

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

The InChIKey is YICNQTBVIJCYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F7N5/c25-12-13-2-1-3-32-22(13)35-4-6-36(7-5-35)23-33-19-11-15(24(29,30)31)10-16(21(19)34-23)14-8-17(26)20(28)18(27)9-14/h1-3,8-11H,4-7,12H2,(H,33,34).

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

2-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole has a molecular weight of 509.43 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole is sourced from PubChem (CID 89147150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).