3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde

C21H21F3N4O2 — CID 89494239

IUPAC3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde
SMILESCCN1CCN(c2ccc(-n3cnc4ccc(C=O)cc43)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C21H21F3N4O2/c1-2-26-7-9-27(10-8-26)16-4-6-18(20(12-16)30-21(22,23)24)28-14-25-17-5-3-15(13-29)11-19(17)28/h3-6,11-14H,2,7-10H2,1H3
InChIKeyXPYQXKJOZWTOQR-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.88
Rot. Bonds5

About 3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde

3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde (PubChem CID 89494239) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde
PubChem CID89494239
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde
SMILESCCN1CCN(c2ccc(-n3cnc4ccc(C=O)cc43)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C21H21F3N4O2/c1-2-26-7-9-27(10-8-26)16-4-6-18(20(12-16)30-21(22,23)24)28-14-25-17-5-3-15(13-29)11-19(17)28/h3-6,11-14H,2,7-10H2,1H3
InChIKeyXPYQXKJOZWTOQR-UHFFFAOYSA-N
XLogP3.88
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde?
The IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde (CID 89494239) is 3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde.
What is the SMILES notation for 3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde?
The canonical SMILES for 3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde is CCN1CCN(c2ccc(-n3cnc4ccc(C=O)cc43)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde?
The InChIKey is XPYQXKJOZWTOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-2-26-7-9-27(10-8-26)16-4-6-18(20(12-16)30-21(22,23)24)28-14-25-17-5-3-15(13-29)11-19(17)28/h3-6,11-14H,2,7-10H2,1H3.
What are the key properties of 3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde?
3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde has a molecular weight of 418.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 89494239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).