N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide

C23H22BrFN4O — CID 121071302

IUPACN-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)ccc1Br
InChIInChI=1S/C23H22BrFN4O/c1-15-13-19(8-9-20(15)24)26-23(30)17-3-2-12-29(14-17)22-11-10-21(27-28-22)16-4-6-18(25)7-5-16/h4-11,13,17H,2-3,12,14H2,1H3,(H,26,30)
InChIKeyBXVOVHXYOUPOKJ-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.21
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide

N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 121071302) has the molecular formula C23H22BrFN4O and a molecular weight of 469.36 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID121071302
Molecular FormulaC23H22BrFN4O
Molecular Weight469.36 g/mol
Exact Mass468.10
IUPAC NameN-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)ccc1Br
InChIInChI=1S/C23H22BrFN4O/c1-15-13-19(8-9-20(15)24)26-23(30)17-3-2-12-29(14-17)22-11-10-21(27-28-22)16-4-6-18(25)7-5-16/h4-11,13,17H,2-3,12,14H2,1H3,(H,26,30)
InChIKeyBXVOVHXYOUPOKJ-UHFFFAOYSA-N
XLogP5.21
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 30353811
(3R)-N-(4-bromo-3-methylphenyl)-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055955
(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-pyridin-4-ylpiperidine-3-carboxamide
CID 30353337
N-(3,5-dimethylphenyl)-1-(6-pyridin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070841
N-(4-bromo-3-methylphenyl)-1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025350
1-[6-(4-methylphenyl)pyridazin-3-yl]-N-phenylpiperidine-3-carboxamide
CID 53025060
(3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055762
(3S)-N-(4-methoxyphenyl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055834
N-pyridin-4-yl-1-(6-pyridin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070781
(3S)-N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30351026
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-pyridin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070850
(3S)-N-(3-acetamidophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866093

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide (CID 121071302) is N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide is Cc1cc(NC(=O)C2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is BXVOVHXYOUPOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN4O/c1-15-13-19(8-9-20(15)24)26-23(30)17-3-2-12-29(14-17)22-11-10-21(27-28-22)16-4-6-18(25)7-5-16/h4-11,13,17H,2-3,12,14H2,1H3,(H,26,30).
What are the key properties of N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide?
N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 469.36 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 121071302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).