2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde

C₂₂H₂₁Cl₂F₃N₄O — CID 156678544

About 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde

2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde (PubChem CID 156678544) has the molecular formula C₂₂H₂₁Cl₂F₃N₄O and a molecular weight of 485.34 g/mol. Its IUPAC name is 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde
• PubChem CID: 156678544
• Molecular Formula: C₂₂H₂₁Cl₂F₃N₄O
• Molecular Weight: 485.34 g/mol
• Exact Mass: 484.10
• IUPAC Name: 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde
• SMILES: Cc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(C3CNCCN3C=O)c1Cl)n2C
• InChI: InChI=1S/C22H21Cl2F3N4O/c1-12-7-13(22(25,26)27)8-17-21(12)29-19(30(17)2)9-15-16(23)4-3-14(20(15)24)18-10-28-5-6-31(18)11-32/h3-4,7-8,11,18,28H,5-6,9-10H2,1-2H3
• InChIKey: PHFYFDQCWNSGAL-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.34
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde?

The IUPAC name of 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde (CID 156678544) is 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde.

What is the SMILES notation for 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde?

The canonical SMILES for 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde is Cc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(C3CNCCN3C=O)c1Cl)n2C.

What is the InChIKey of 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde?

The InChIKey is PHFYFDQCWNSGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N4O/c1-12-7-13(22(25,26)27)8-17-21(12)29-19(30(17)2)9-15-16(23)4-3-14(20(15)24)18-10-28-5-6-31(18)11-32/h3-4,7-8,11,18,28H,5-6,9-10H2,1-2H3.

What are the key properties of 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde?

2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde has a molecular weight of 485.34 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 156678544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156678544 — identifiers, structure, computed properties (public domain)

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