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

C26H28F2N2O7 — CID 53392069

IUPAC[1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(C(=O)c3ccc(F)cc3)C[C@@H]2O)CC1
InChIInChI=1S/C24H26F2N2O3.C2H2O4/c25-19-5-1-16(2-6-19)23(30)17-9-12-27(13-10-17)21-11-14-28(15-22(21)29)24(31)18-3-7-20(26)8-4-18;3-1(4)2(5)6/h1-8,17,21-22,29H,9-15H2;(H,3,4)(H,5,6)/t21-,22-;/m0./s1
InChIKeyVKRXCGDAHCFDAC-VROPFNGYSA-N
MW518.51 g/mol
LogP2.29
Rot. Bonds4

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

[1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid (PubChem CID 53392069) has the molecular formula C26H28F2N2O7 and a molecular weight of 518.51 g/mol. Its IUPAC name is [1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid
PubChem CID53392069
Molecular FormulaC26H28F2N2O7
Molecular Weight518.51 g/mol
Exact Mass518.19
IUPAC Name[1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(C(=O)c3ccc(F)cc3)C[C@@H]2O)CC1
InChIInChI=1S/C24H26F2N2O3.C2H2O4/c25-19-5-1-16(2-6-19)23(30)17-9-12-27(13-10-17)21-11-14-28(15-22(21)29)24(31)18-3-7-20(26)8-4-18;3-1(4)2(5)6/h1-8,17,21-22,29H,9-15H2;(H,3,4)(H,5,6)/t21-,22-;/m0./s1
InChIKeyVKRXCGDAHCFDAC-VROPFNGYSA-N
XLogP2.29
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(1-benzoyl-3-hydroxypiperidin-4-yl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67993225
(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid
CID 70696608
(4-fluorophenyl)-[1-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methanone
CID 25233587
(4-fluorophenyl)-[1-[(3S,4S)-4-hydroxypiperidin-3-yl]piperidin-4-yl]methanone
CID 53391536
[3-hydroxy-4-(4-phenylpiperidin-1-yl)piperidin-1-yl]-phenylmethanone
CID 54466721
1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone
CID 158931644
[1-(3-fluorobenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 1438163
[(3S)-1-(4-ethoxybenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 57453518
5-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidine-1-carbonyl]-1H-pyridin-2-one
CID 56866375
1-azabicyclo[2.1.0]pentane;(4-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 87786267
1-[4-(4-fluorophenoxy)benzoyl]piperidine-4-carboxylic acid
CID 45341289
carbonic acid;cyclopropyl-(4-fluorophenyl)methanone
CID 70591136

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid?
The IUPAC name of [1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid (CID 53392069) is [1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid.
What is the SMILES notation for [1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid?
The canonical SMILES for [1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(C(=O)c3ccc(F)cc3)C[C@@H]2O)CC1.
What is the InChIKey of [1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid?
The InChIKey is VKRXCGDAHCFDAC-VROPFNGYSA-N. The full InChI is InChI=1S/C24H26F2N2O3.C2H2O4/c25-19-5-1-16(2-6-19)23(30)17-9-12-27(13-10-17)21-11-14-28(15-22(21)29)24(31)18-3-7-20(26)8-4-18;3-1(4)2(5)6/h1-8,17,21-22,29H,9-15H2;(H,3,4)(H,5,6)/t21-,22-;/m0./s1.
What are the key properties of [1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid?
[1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid has a molecular weight of 518.51 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid is sourced from PubChem (CID 53392069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).