5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde

C18H17F3N2O3 — CID 169334739

IUPAC5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
SMILESCC(=O)N1CCN(c2ccc(-c3ccc(C=O)o3)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H17F3N2O3/c1-12(25)22-6-8-23(9-7-22)16-4-2-13(10-15(16)18(19,20)21)17-5-3-14(11-24)26-17/h2-5,10-11H,6-9H2,1H3
InChIKeyGZQLAOUBSVFPML-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.45
Rot. Bonds3

About 5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde

5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde (PubChem CID 169334739) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
PubChem CID169334739
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
SMILESCC(=O)N1CCN(c2ccc(-c3ccc(C=O)o3)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H17F3N2O3/c1-12(25)22-6-8-23(9-7-22)16-4-2-13(10-15(16)18(19,20)21)17-5-3-14(11-24)26-17/h2-5,10-11H,6-9H2,1H3
InChIKeyGZQLAOUBSVFPML-UHFFFAOYSA-N
XLogP3.45
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate
CID 169334378
4-(5-formylfuran-2-yl)-2-pyrrolidin-1-ylbenzamide
CID 169332555
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544109
tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 169333280
4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]piperidine-2,6-dione
CID 167463319
5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde
CID 55040006
5-(1,3,3-trimethyl-2H-indol-5-yl)furan-2-carbaldehyde
CID 169335380
methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
CID 169334489
5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]furan-2-carbaldehyde
CID 169331743
1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 99770504
5-[3-(4-methylpiperidine-1-carbonyl)phenyl]furan-2-carbaldehyde
CID 169332252

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde (CID 169334739) is 5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde is CC(=O)N1CCN(c2ccc(-c3ccc(C=O)o3)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde?
The InChIKey is GZQLAOUBSVFPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-12(25)22-6-8-23(9-7-22)16-4-2-13(10-15(16)18(19,20)21)17-5-3-14(11-24)26-17/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde?
5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde has a molecular weight of 366.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169334739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).