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

C22H19ClF2N4O2 — CID 53071102

IUPACN-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)C1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H19ClF2N4O2/c23-18-12-16(25)5-8-19(18)26-22(31)14-2-1-11-28(13-14)20-9-10-21(30)29(27-20)17-6-3-15(24)4-7-17/h3-10,12,14H,1-2,11,13H2,(H,26,31)
InChIKeyUFPWKBLPHMKGBA-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.02
Rot. Bonds4

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

N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 53071102) has the molecular formula C22H19ClF2N4O2 and a molecular weight of 444.87 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
PubChem CID53071102
Molecular FormulaC22H19ClF2N4O2
Molecular Weight444.87 g/mol
Exact Mass444.12
IUPAC NameN-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)C1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C22H19ClF2N4O2/c23-18-12-16(25)5-8-19(18)26-22(31)14-2-1-11-28(13-14)20-9-10-21(30)29(27-20)17-6-3-15(24)4-7-17/h3-10,12,14H,1-2,11,13H2,(H,26,31)
InChIKeyUFPWKBLPHMKGBA-UHFFFAOYSA-N
XLogP4.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.02
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-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 53071195
(3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 95069324
N-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071068
N-(2-chloro-4-methylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070556
(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 95069347
N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071139
(3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069342
N-(2-chloro-4-fluorophenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070666
1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 53071059
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 53071211
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53071221
(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 N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (CID 53071102) is N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is O=C(Nc1ccc(F)cc1Cl)C1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is UFPWKBLPHMKGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O2/c23-18-12-16(25)5-8-19(18)26-22(31)14-2-1-11-28(13-14)20-9-10-21(30)29(27-20)17-6-3-15(24)4-7-17/h3-10,12,14H,1-2,11,13H2,(H,26,31).
What are the key properties of N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 444.87 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53071102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).