N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide

C27H31FN4O2 — CID 122184704

IUPACN-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1
InChIInChI=1S/C27H31FN4O2/c1-20(33)29-24-14-16-32(17-15-24)19-21-4-11-26(12-5-21)34-18-2-3-25-10-13-27(31-30-25)22-6-8-23(28)9-7-22/h4-13,24H,2-3,14-19H2,1H3,(H,29,33)
InChIKeyMZYXOMZPGDOVJK-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.39
Rot. Bonds9

About N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide

N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 122184704) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide
PubChem CID122184704
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC NameN-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1
InChIInChI=1S/C27H31FN4O2/c1-20(33)29-24-14-16-32(17-15-24)19-21-4-11-26(12-5-21)34-18-2-3-25-10-13-27(31-30-25)22-6-8-23(28)9-7-22/h4-13,24H,2-3,14-19H2,1H3,(H,29,33)
InChIKeyMZYXOMZPGDOVJK-UHFFFAOYSA-N
XLogP4.39
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(piperidin-1-ylmethyl)aniline
CID 16742746
N-[1-[6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazin-3-yl]ethyl]acetamide
CID 134226979
1-[(6-Fluoropyridazin-3-yl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 168289739
N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(morpholin-4-ylmethyl)aniline
CID 122184692
N-[1-[[4-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propylamino]phenyl]methyl]piperidin-4-yl]acetamide
CID 122184694
N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propylamino]phenyl]methyl]piperidin-4-yl]acetamide
CID 122184697
[1-[[4-[3-(6-Phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol
CID 122184702
1-[[4-[3-[6-(4-Fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol
CID 122184703
N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide
CID 122184705
N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide
CID 122184706
N-(4-(4-(6-isopropoxypyridazin-3-yloxy)phenyl)butan-2-yl)acetamide
CID 49858288
1-(3-fluorobenzyl)-6-oxo-N-(2-((6-phenylpyridazin-3-yl)oxy)ethyl)-1,6-dihydropyridazine-3-carboxamide
CID 45498060

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide (CID 122184704) is N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1.
What is the InChIKey of N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide?
The InChIKey is MZYXOMZPGDOVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-20(33)29-24-14-16-32(17-15-24)19-21-4-11-26(12-5-21)34-18-2-3-25-10-13-27(31-30-25)22-6-8-23(28)9-7-22/h4-13,24H,2-3,14-19H2,1H3,(H,29,33).
What are the key properties of N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide?
N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 462.57 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 122184704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).