1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole

C25H23ClF3N5 — CID 46225358

IUPAC1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole
SMILESFC(F)(F)c1ccc(Cl)nc1N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C25H23ClF3N5/c26-22-11-10-19(25(27,28)29)24(31-22)33-14-12-32(13-15-33)17-23-30-20-8-4-5-9-21(20)34(23)16-18-6-2-1-3-7-18/h1-11H,12-17H2
InChIKeyCMONBQNOTZZEIC-UHFFFAOYSA-N
MW485.94 g/mol
LogP5.47
Rot. Bonds5

About 1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole

1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole (PubChem CID 46225358) has the molecular formula C25H23ClF3N5 and a molecular weight of 485.94 g/mol. Its IUPAC name is 1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole
PubChem CID46225358
Molecular FormulaC25H23ClF3N5
Molecular Weight485.94 g/mol
Exact Mass485.16
IUPAC Name1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole
SMILESFC(F)(F)c1ccc(Cl)nc1N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C25H23ClF3N5/c26-22-11-10-19(25(27,28)29)24(31-22)33-14-12-32(13-15-33)17-23-30-20-8-4-5-9-21(20)34(23)16-18-6-2-1-3-7-18/h1-11H,12-17H2
InChIKeyCMONBQNOTZZEIC-UHFFFAOYSA-N
XLogP5.47
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole?
The IUPAC name of 1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole (CID 46225358) is 1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole.
What is the SMILES notation for 1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole?
The canonical SMILES for 1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole is FC(F)(F)c1ccc(Cl)nc1N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole?
The InChIKey is CMONBQNOTZZEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5/c26-22-11-10-19(25(27,28)29)24(31-22)33-14-12-32(13-15-33)17-23-30-20-8-4-5-9-21(20)34(23)16-18-6-2-1-3-7-18/h1-11H,12-17H2.
What are the key properties of 1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole?
1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole has a molecular weight of 485.94 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole is sourced from PubChem (CID 46225358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).