N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide

C26H29FN4O4 — CID 53070681

IUPACN-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
SMILESCCOc1ccc(CNC(=O)C2CCN(c3ccc(=O)n(-c4cccc(F)c4)n3)CC2)cc1OC
InChIInChI=1S/C26H29FN4O4/c1-3-35-22-8-7-18(15-23(22)34-2)17-28-26(33)19-11-13-30(14-12-19)24-9-10-25(32)31(29-24)21-6-4-5-20(27)16-21/h4-10,15-16,19H,3,11-14,17H2,1-2H3,(H,28,33)
InChIKeyHUGFXODGBSTZDB-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.31
Rot. Bonds8

About N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide (PubChem CID 53070681) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
PubChem CID53070681
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
SMILESCCOc1ccc(CNC(=O)C2CCN(c3ccc(=O)n(-c4cccc(F)c4)n3)CC2)cc1OC
InChIInChI=1S/C26H29FN4O4/c1-3-35-22-8-7-18(15-23(22)34-2)17-28-26(33)19-11-13-30(14-12-19)24-9-10-25(32)31(29-24)21-6-4-5-20(27)16-21/h4-10,15-16,19H,3,11-14,17H2,1-2H3,(H,28,33)
InChIKeyHUGFXODGBSTZDB-UHFFFAOYSA-N
XLogP3.31
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069394
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071109
(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069267
N-(4-ethoxyphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070628
N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50743627
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 46326719
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 53070624
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069535
N-(3,5-dimethoxyphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070617
N-[(2,4-dimethoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070510
N-benzyl-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070467
N-benzyl-1-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53006530

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide (CID 53070681) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide is CCOc1ccc(CNC(=O)C2CCN(c3ccc(=O)n(-c4cccc(F)c4)n3)CC2)cc1OC.
What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide?
The InChIKey is HUGFXODGBSTZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-3-35-22-8-7-18(15-23(22)34-2)17-28-26(33)19-11-13-30(14-12-19)24-9-10-25(32)31(29-24)21-6-4-5-20(27)16-21/h4-10,15-16,19H,3,11-14,17H2,1-2H3,(H,28,33).
What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide?
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 53070681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).