2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione

C25H27ClFN3O4 — CID 3631498

IUPAC2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione
SMILESO=C(c1ccc(F)cc1)C(C(=O)N1CCC(C(=O)N2CCCCC2)CC1)n1cc(Cl)ccc1=O
InChIInChI=1S/C25H27ClFN3O4/c26-19-6-9-21(31)30(16-19)22(23(32)17-4-7-20(27)8-5-17)25(34)29-14-10-18(11-15-29)24(33)28-12-2-1-3-13-28/h4-9,16,18,22H,1-3,10-15H2
InChIKeyYYHMQQPWTSGPKR-UHFFFAOYSA-N
MW487.96 g/mol
LogP3.32
Rot. Bonds5

About 2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione

2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione (PubChem CID 3631498) has the molecular formula C25H27ClFN3O4 and a molecular weight of 487.96 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione
PubChem CID3631498
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.96 g/mol
Exact Mass487.17
IUPAC Name2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione
SMILESO=C(c1ccc(F)cc1)C(C(=O)N1CCC(C(=O)N2CCCCC2)CC1)n1cc(Cl)ccc1=O
InChIInChI=1S/C25H27ClFN3O4/c26-19-6-9-21(31)30(16-19)22(23(32)17-4-7-20(27)8-5-17)25(34)29-14-10-18(11-15-29)24(33)28-12-2-1-3-13-28/h4-9,16,18,22H,1-3,10-15H2
InChIKeyYYHMQQPWTSGPKR-UHFFFAOYSA-N
XLogP3.32
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 3970669
(2R)-2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-piperidin-1-ylpropane-1,3-dione
CID 7317693
2-(5-chloro-2-oxo-1-pyridinyl)-1-phenyl-3-piperidin-1-ylpropane-1,3-dione
CID 3519572
2-(5-bromo-2-oxo-1-pyridinyl)-1-(4-bromophenyl)-3-piperidin-1-ylpropane-1,3-dione
CID 5045047
N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide
CID 3906182
(2R)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione
CID 41165207
1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione
CID 4204004
1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione
CID 3437654
(2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
CID 30884834
1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
CID 4272991
1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 3672824
4-chloro-N-[4-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pentan-2-yl]benzamide
CID 55469448

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione?
The IUPAC name of 2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione (CID 3631498) is 2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione.
What is the SMILES notation for 2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione?
The canonical SMILES for 2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione is O=C(c1ccc(F)cc1)C(C(=O)N1CCC(C(=O)N2CCCCC2)CC1)n1cc(Cl)ccc1=O.
What is the InChIKey of 2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione?
The InChIKey is YYHMQQPWTSGPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c26-19-6-9-21(31)30(16-19)22(23(32)17-4-7-20(27)8-5-17)25(34)29-14-10-18(11-15-29)24(33)28-12-2-1-3-13-28/h4-9,16,18,22H,1-3,10-15H2.
What are the key properties of 2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione?
2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione has a molecular weight of 487.96 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione is sourced from PubChem (CID 3631498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).