1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione

C33H31FN2O4 — CID 4272991

IUPAC1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
SMILESCc1ccc(=O)n(C(C(=O)c2ccc(F)cc2)C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C33H31FN2O4/c1-23-12-17-29(37)36(22-23)30(31(38)24-13-15-28(34)16-14-24)32(39)35-20-18-27(19-21-35)33(40,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-17,22,27,30,40H,18-21H2,1H3
InChIKeyVFSRRWUJPOEPJM-UHFFFAOYSA-N
MW538.62 g/mol
LogP4.89
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione

1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione (PubChem CID 4272991) has the molecular formula C33H31FN2O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
PubChem CID4272991
Molecular FormulaC33H31FN2O4
Molecular Weight538.62 g/mol
Exact Mass538.23
IUPAC Name1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
SMILESCc1ccc(=O)n(C(C(=O)c2ccc(F)cc2)C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C33H31FN2O4/c1-23-12-17-29(37)36(22-23)30(31(38)24-13-15-28(34)16-14-24)32(39)35-20-18-27(19-21-35)33(40,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-17,22,27,30,40H,18-21H2,1H3
InChIKeyVFSRRWUJPOEPJM-UHFFFAOYSA-N
XLogP4.89
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
CID 30884834
1-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
CID 14698741
tert-butyl 4-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carboxylate
CID 155162953
2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione
CID 3631498
1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 3970669
N-tert-butyl-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide
CID 3924958
(2R)-2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-piperidin-1-ylpropane-1,3-dione
CID 7317693
1-[3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 3979678
2-(5-chloro-2-oxo-1-pyridinyl)-1-phenyl-3-piperidin-1-ylpropane-1,3-dione
CID 3519572
[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-diphenylmethanol
CID 4678685
[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 70784479
N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide
CID 3906182

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione (CID 4272991) is 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione is Cc1ccc(=O)n(C(C(=O)c2ccc(F)cc2)C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione?
The InChIKey is VFSRRWUJPOEPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN2O4/c1-23-12-17-29(37)36(22-23)30(31(38)24-13-15-28(34)16-14-24)32(39)35-20-18-27(19-21-35)33(40,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-17,22,27,30,40H,18-21H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione?
1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione has a molecular weight of 538.62 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione is sourced from PubChem (CID 4272991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).