1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol

C25H28ClFN4O — CID 16742900

IUPAC1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccc(NCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2F)CC1
InChIInChI=1S/C25H28ClFN4O/c26-20-6-3-18(4-7-20)25-10-9-21(29-30-25)2-1-13-28-22-8-5-19(24(27)16-22)17-31-14-11-23(32)12-15-31/h3-10,16,23,28,32H,1-2,11-15,17H2
InChIKeyNIZFHQMAUARTQR-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.94
Rot. Bonds8

About 1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol

1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol (PubChem CID 16742900) has the molecular formula C25H28ClFN4O and a molecular weight of 454.98 g/mol. Its IUPAC name is 1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol
PubChem CID16742900
Molecular FormulaC25H28ClFN4O
Molecular Weight454.98 g/mol
Exact Mass454.19
IUPAC Name1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccc(NCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2F)CC1
InChIInChI=1S/C25H28ClFN4O/c26-20-6-3-18(4-7-20)25-10-9-21(29-30-25)2-1-13-28-22-8-5-19(24(27)16-22)17-31-14-11-23(32)12-15-31/h3-10,16,23,28,32H,1-2,11-15,17H2
InChIKeyNIZFHQMAUARTQR-UHFFFAOYSA-N
XLogP4.94
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol (CID 16742900) is 1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol is OC1CCN(Cc2ccc(NCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2F)CC1.
What is the InChIKey of 1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol?
The InChIKey is NIZFHQMAUARTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O/c26-20-6-3-18(4-7-20)25-10-9-21(29-30-25)2-1-13-28-22-8-5-19(24(27)16-22)17-31-14-11-23(32)12-15-31/h3-10,16,23,28,32H,1-2,11-15,17H2.
What are the key properties of 1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol?
1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol has a molecular weight of 454.98 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propylamino]-2-fluorophenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 16742900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).