(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide

C25H27FN4O2 — CID 95069446

IUPAC(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C25H27FN4O2/c26-21-11-4-12-22(17-21)30-24(31)14-13-23(28-30)29-16-6-10-20(18-29)25(32)27-15-5-9-19-7-2-1-3-8-19/h1-4,7-8,11-14,17,20H,5-6,9-10,15-16,18H2,(H,27,32)/t20-/m0/s1
InChIKeySBNXRFJTMBGPPW-FQEVSTJZSA-N
MW434.52 g/mol
LogP3.34
Rot. Bonds7

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

(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide (PubChem CID 95069446) 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-(3-phenylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
PubChem CID95069446
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C25H27FN4O2/c26-21-11-4-12-22(17-21)30-24(31)14-13-23(28-30)29-16-6-10-20(18-29)25(32)27-15-5-9-19-7-2-1-3-8-19/h1-4,7-8,11-14,17,20H,5-6,9-10,15-16,18H2,(H,27,32)/t20-/m0/s1
InChIKeySBNXRFJTMBGPPW-FQEVSTJZSA-N
XLogP3.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 53071163
N-cyclopentyl-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071132
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 95069461
(3R)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 95069460
(3R)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069769
(3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069770
1-(1-methyl-6-oxopyridazin-3-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 71795251
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 95069478
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069535
(3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069440
(3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069406
N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071139

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide (CID 95069446) is (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide is O=C(NCCCc1ccccc1)[C@H]1CCCN(c2ccc(=O)n(-c3cccc(F)c3)n2)C1.
What is the InChIKey of (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide?
The InChIKey is SBNXRFJTMBGPPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-21-11-4-12-22(17-21)30-24(31)14-13-23(28-30)29-16-6-10-20(18-29)25(32)27-15-5-9-19-7-2-1-3-8-19/h1-4,7-8,11-14,17,20H,5-6,9-10,15-16,18H2,(H,27,32)/t20-/m0/s1.
What are the key properties of (3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide?
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.34, 7 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-(3-phenylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 95069446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).