1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide

C23H21ClF2N4O2 — CID 53071195

IUPAC1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
SMILESCc1ccc(-n2nc(N3CCCC(C(=O)Nc4ccc(F)cc4F)C3)ccc2=O)cc1Cl
InChIInChI=1S/C23H21ClF2N4O2/c1-14-4-6-17(12-18(14)24)30-22(31)9-8-21(28-30)29-10-2-3-15(13-29)23(32)27-20-7-5-16(25)11-19(20)26/h4-9,11-12,15H,2-3,10,13H2,1H3,(H,27,32)
InChIKeyNLRQEEQMICQCSZ-UHFFFAOYSA-N
MW458.90 g/mol
LogP4.33
Rot. Bonds4

About 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide

1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide (PubChem CID 53071195) has the molecular formula C23H21ClF2N4O2 and a molecular weight of 458.90 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
PubChem CID53071195
Molecular FormulaC23H21ClF2N4O2
Molecular Weight458.90 g/mol
Exact Mass458.13
IUPAC Name1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
SMILESCc1ccc(-n2nc(N3CCCC(C(=O)Nc4ccc(F)cc4F)C3)ccc2=O)cc1Cl
InChIInChI=1S/C23H21ClF2N4O2/c1-14-4-6-17(12-18(14)24)30-22(31)9-8-21(28-30)29-10-2-3-15(13-29)23(32)27-20-7-5-16(25)11-19(20)26/h4-9,11-12,15H,2-3,10,13H2,1H3,(H,27,32)
InChIKeyNLRQEEQMICQCSZ-UHFFFAOYSA-N
XLogP4.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 53071211
N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071102
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 53071198
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53071221
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 53071196
N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071139
(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
CID 95069562
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
CID 53071193
(3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 95069324
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53071190
(3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069342
(3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069440

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide (CID 53071195) is 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide is Cc1ccc(-n2nc(N3CCCC(C(=O)Nc4ccc(F)cc4F)C3)ccc2=O)cc1Cl.
What is the InChIKey of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide?
The InChIKey is NLRQEEQMICQCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2/c1-14-4-6-17(12-18(14)24)30-22(31)9-8-21(28-30)29-10-2-3-15(13-29)23(32)27-20-7-5-16(25)11-19(20)26/h4-9,11-12,15H,2-3,10,13H2,1H3,(H,27,32).
What are the key properties of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide?
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide has a molecular weight of 458.90 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 53071195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).