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

C23H23FN4O2 — CID 95069324

IUPAC(3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide
SMILESCc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C23H23FN4O2/c1-16-5-2-3-7-20(16)25-23(30)17-6-4-14-27(15-17)21-12-13-22(29)28(26-21)19-10-8-18(24)9-11-19/h2-3,5,7-13,17H,4,6,14-15H2,1H3,(H,25,30)/t17-/m0/s1
InChIKeyXVLFIRHSCAWYAS-KRWDZBQOSA-N
MW406.46 g/mol
LogP3.54
Rot. Bonds4

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

(3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide (PubChem CID 95069324) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is (3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide
PubChem CID95069324
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide
SMILESCc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C23H23FN4O2/c1-16-5-2-3-7-20(16)25-23(30)17-6-4-14-27(15-17)21-12-13-22(29)28(26-21)19-10-8-18(24)9-11-19/h2-3,5,7-13,17H,4,6,14-15H2,1H3,(H,25,30)/t17-/m0/s1
InChIKeyXVLFIRHSCAWYAS-KRWDZBQOSA-N
XLogP3.54
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071068
(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 95069347
(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
N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071102
(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 95069334
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 53071195
1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 53071059
N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071139
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 53070632
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 53071211
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 95069478

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide (CID 95069324) is (3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide is Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of (3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide?
The InChIKey is XVLFIRHSCAWYAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-16-5-2-3-7-20(16)25-23(30)17-6-4-14-27(15-17)21-12-13-22(29)28(26-21)19-10-8-18(24)9-11-19/h2-3,5,7-13,17H,4,6,14-15H2,1H3,(H,25,30)/t17-/m0/s1.
What are the key properties of (3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide?
(3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 95069324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).