N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

C25H27FN4O4 — CID 53071111

IUPACN-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)c1
InChIInChI=1S/C25H27FN4O4/c1-33-21-9-10-22(34-2)18(14-21)15-27-25(32)17-4-3-13-29(16-17)23-11-12-24(31)30(28-23)20-7-5-19(26)6-8-20/h5-12,14,17H,3-4,13,15-16H2,1-2H3,(H,27,32)
InChIKeyDQXYJYFRZBPBAN-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.92
Rot. Bonds7

About N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 53071111) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
PubChem CID53071111
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)c1
InChIInChI=1S/C25H27FN4O4/c1-33-21-9-10-22(34-2)18(14-21)15-27-25(32)17-4-3-13-29(16-17)23-11-12-24(31)30(28-23)20-7-5-19(26)6-8-20/h5-12,14,17H,3-4,13,15-16H2,1-2H3,(H,27,32)
InChIKeyDQXYJYFRZBPBAN-UHFFFAOYSA-N
XLogP2.92
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069535
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-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069394
(3R)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069781
1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 53071059
(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069616
(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069267
(3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069406
N-[(2,4-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025038
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53071221
(3R)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069703
N-[(2,4-dimethoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070510

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (CID 53071111) is N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is COc1ccc(OC)c(CNC(=O)C2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is DQXYJYFRZBPBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-33-21-9-10-22(34-2)18(14-21)15-27-25(32)17-4-3-13-29(16-17)23-11-12-24(31)30(28-23)20-7-5-19(26)6-8-20/h5-12,14,17H,3-4,13,15-16H2,1-2H3,(H,27,32).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53071111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).