[1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid

C26H29FN2O7 — CID 70696606

IUPAC[1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2O)CC1
InChIInChI=1S/C24H27FN2O3.C2H2O4/c25-20-8-6-17(7-9-20)23(29)18-10-13-26(14-11-18)21-16-27(15-12-22(21)28)24(30)19-4-2-1-3-5-19;3-1(4)2(5)6/h1-9,18,21-22,28H,10-16H2;(H,3,4)(H,5,6)/t21-,22-;/m1./s1
InChIKeyLTQTZBIQEOEKKY-HLUKFBSCSA-N
MW500.52 g/mol
LogP2.15
Rot. Bonds4

About [1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid

[1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid (PubChem CID 70696606) has the molecular formula C26H29FN2O7 and a molecular weight of 500.52 g/mol. Its IUPAC name is [1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid
PubChem CID70696606
Molecular FormulaC26H29FN2O7
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name[1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2O)CC1
InChIInChI=1S/C24H27FN2O3.C2H2O4/c25-20-8-6-17(7-9-20)23(29)18-10-13-26(14-11-18)21-16-27(15-12-22(21)28)24(30)19-4-2-1-3-5-19;3-1(4)2(5)6/h1-9,18,21-22,28H,10-16H2;(H,3,4)(H,5,6)/t21-,22-;/m1./s1
InChIKeyLTQTZBIQEOEKKY-HLUKFBSCSA-N
XLogP2.15
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid?
The IUPAC name of [1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid (CID 70696606) is [1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid.
What is the SMILES notation for [1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid?
The canonical SMILES for [1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2O)CC1.
What is the InChIKey of [1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid?
The InChIKey is LTQTZBIQEOEKKY-HLUKFBSCSA-N. The full InChI is InChI=1S/C24H27FN2O3.C2H2O4/c25-20-8-6-17(7-9-20)23(29)18-10-13-26(14-11-18)21-16-27(15-12-22(21)28)24(30)19-4-2-1-3-5-19;3-1(4)2(5)6/h1-9,18,21-22,28H,10-16H2;(H,3,4)(H,5,6)/t21-,22-;/m1./s1.
What are the key properties of [1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid?
[1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid has a molecular weight of 500.52 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,4R)-1-benzoyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid is sourced from PubChem (CID 70696606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).