1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol

C20H25FN4O — CID 45248901

IUPAC1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(C2CCN(C/C=C/C=C/c3ccc(F)cc3)CC2)nn1
InChIInChI=1S/C20H25FN4O/c1-16(26)20-15-25(23-22-20)19-10-13-24(14-11-19)12-4-2-3-5-17-6-8-18(21)9-7-17/h2-9,15-16,19,26H,10-14H2,1H3/b4-2+,5-3+
InChIKeySEYKKULOJCQRTM-ZUVMSYQZSA-N
MW356.45 g/mol
LogP3.38
Rot. Bonds6

About 1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol

1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol (PubChem CID 45248901) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol
PubChem CID45248901
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(C2CCN(C/C=C/C=C/c3ccc(F)cc3)CC2)nn1
InChIInChI=1S/C20H25FN4O/c1-16(26)20-15-25(23-22-20)19-10-13-24(14-11-19)12-4-2-3-5-17-6-8-18(21)9-7-17/h2-9,15-16,19,26H,10-14H2,1H3/b4-2+,5-3+
InChIKeySEYKKULOJCQRTM-ZUVMSYQZSA-N
XLogP3.38
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol?
The IUPAC name of 1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol (CID 45248901) is 1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol is CC(O)c1cn(C2CCN(C/C=C/C=C/c3ccc(F)cc3)CC2)nn1.
What is the InChIKey of 1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol?
The InChIKey is SEYKKULOJCQRTM-ZUVMSYQZSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-16(26)20-15-25(23-22-20)19-10-13-24(14-11-19)12-4-2-3-5-17-6-8-18(21)9-7-17/h2-9,15-16,19,26H,10-14H2,1H3/b4-2+,5-3+.
What are the key properties of 1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol?
1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol has a molecular weight of 356.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dienyl]piperidin-4-yl]triazol-4-yl]ethanol is sourced from PubChem (CID 45248901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).