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

C25H27FN4O2 — CID 95069478

IUPAC(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
SMILESCc1cc(C)c(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4cccc(F)c4)n3)C2)c(C)c1
InChIInChI=1S/C25H27FN4O2/c1-16-12-17(2)24(18(3)13-16)27-25(32)19-6-5-11-29(15-19)22-9-10-23(31)30(28-22)21-8-4-7-20(26)14-21/h4,7-10,12-14,19H,5-6,11,15H2,1-3H3,(H,27,32)/t19-/m0/s1
InChIKeyNCTGXPMBRRDQCE-IBGZPJMESA-N
MW434.52 g/mol
LogP4.15
Rot. Bonds4

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

(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide (PubChem CID 95069478) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
PubChem CID95069478
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
SMILESCc1cc(C)c(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4cccc(F)c4)n3)C2)c(C)c1
InChIInChI=1S/C25H27FN4O2/c1-16-12-17(2)24(18(3)13-16)27-25(32)19-6-5-11-29(15-19)22-9-10-23(31)30(28-22)21-8-4-7-20(26)14-21/h4,7-10,12-14,19H,5-6,11,15H2,1-3H3,(H,27,32)/t19-/m0/s1
InChIKeyNCTGXPMBRRDQCE-IBGZPJMESA-N
XLogP4.15
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.15
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
(3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069440
N-(4-bromo-3-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071152
N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071139
N-cyclopentyl-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071132
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 53071198
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 53071173
(3R)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 95069460
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 95069461
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 53071163
(3S)-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 95069239
(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 95069718

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide (CID 95069478) is (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide is Cc1cc(C)c(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4cccc(F)c4)n3)C2)c(C)c1.
What is the InChIKey of (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide?
The InChIKey is NCTGXPMBRRDQCE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-16-12-17(2)24(18(3)13-16)27-25(32)19-6-5-11-29(15-19)22-9-10-23(31)30(28-22)21-8-4-7-20(26)14-21/h4,7-10,12-14,19H,5-6,11,15H2,1-3H3,(H,27,32)/t19-/m0/s1.
What are the key properties of (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide?
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 95069478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).