N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide

C23H22ClFN4OS — CID 50743000

IUPACN-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
SMILESCc1ccc(Sc2ccc(N3CCC(C(=O)Nc4ccc(F)c(Cl)c4)CC3)nn2)cc1
InChIInChI=1S/C23H22ClFN4OS/c1-15-2-5-18(6-3-15)31-22-9-8-21(27-28-22)29-12-10-16(11-13-29)23(30)26-17-4-7-20(25)19(24)14-17/h2-9,14,16H,10-13H2,1H3,(H,26,30)
InChIKeyFMXWNLFJCRIQCH-UHFFFAOYSA-N
MW456.97 g/mol
LogP5.58
Rot. Bonds5

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

N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide (PubChem CID 50743000) has the molecular formula C23H22ClFN4OS and a molecular weight of 456.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
PubChem CID50743000
Molecular FormulaC23H22ClFN4OS
Molecular Weight456.97 g/mol
Exact Mass456.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
SMILESCc1ccc(Sc2ccc(N3CCC(C(=O)Nc4ccc(F)c(Cl)c4)CC3)nn2)cc1
InChIInChI=1S/C23H22ClFN4OS/c1-15-2-5-18(6-3-15)31-22-9-8-21(27-28-22)29-12-10-16(11-13-29)23(30)26-17-4-7-20(25)19(24)14-17/h2-9,14,16H,10-13H2,1H3,(H,26,30)
InChIKeyFMXWNLFJCRIQCH-UHFFFAOYSA-N
XLogP5.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid
CID 45031091
N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide
CID 30360826
N-(3,4-dichlorophenyl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118877
N-(3-chloro-4-methylphenyl)-1-(6-chloropyridazin-3-yl)piperidine-4-carboxamide
CID 46568702
N-(3-chloro-4-fluorophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 30365439
N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 133339526
N-[(4-methylphenyl)methyl]-1-(6-phenylsulfanylpyridazin-3-yl)piperidine-4-carboxamide
CID 50768566
N-(3-chloro-4-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 90514281
N-(4-fluorophenyl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118787
1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 50768489
N-(3-chloro-4-fluorophenyl)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide
CID 46381251
N-(3-chloro-4-fluorophenyl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 71778476

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide (CID 50743000) is N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide is Cc1ccc(Sc2ccc(N3CCC(C(=O)Nc4ccc(F)c(Cl)c4)CC3)nn2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide?
The InChIKey is FMXWNLFJCRIQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4OS/c1-15-2-5-18(6-3-15)31-22-9-8-21(27-28-22)29-12-10-16(11-13-29)23(30)26-17-4-7-20(25)19(24)14-17/h2-9,14,16H,10-13H2,1H3,(H,26,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide has a molecular weight of 456.97 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 50743000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).