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

C24H25FN4O2 — CID 95069342

IUPAC(3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)cc1C
InChIInChI=1S/C24H25FN4O2/c1-16-5-8-20(14-17(16)2)26-24(31)18-4-3-13-28(15-18)22-11-12-23(30)29(27-22)21-9-6-19(25)7-10-21/h5-12,14,18H,3-4,13,15H2,1-2H3,(H,26,31)/t18-/m0/s1
InChIKeyPTIDFNICPMCKBP-SFHVURJKSA-N
MW420.49 g/mol
LogP3.84
Rot. Bonds4

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

(3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 95069342) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
PubChem CID95069342
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name(3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)cc1C
InChIInChI=1S/C24H25FN4O2/c1-16-5-8-20(14-17(16)2)26-24(31)18-4-3-13-28(15-18)22-11-12-23(30)29(27-22)21-9-6-19(25)7-10-21/h5-12,14,18H,3-4,13,15H2,1-2H3,(H,26,31)/t18-/m0/s1
InChIKeyPTIDFNICPMCKBP-SFHVURJKSA-N
XLogP3.84
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 95069347
1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 53071059
(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-(4-bromo-3-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071152
(3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 95069239
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-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 53071195
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53071190
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 53071196
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-(4-fluorophenyl)piperidine-4-carboxamide
CID 53070709

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (CID 95069342) is (3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)cc1C.
What is the InChIKey of (3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is PTIDFNICPMCKBP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-16-5-8-20(14-17(16)2)26-24(31)18-4-3-13-28(15-18)22-11-12-23(30)29(27-22)21-9-6-19(25)7-10-21/h5-12,14,18H,3-4,13,15H2,1-2H3,(H,26,31)/t18-/m0/s1.
What are the key properties of (3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
(3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95069342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).