1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone

C25H28FN3O7 — CID 158931644

IUPAC1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(C2CN(C(=O)c3cccnc3)CCC2O)CC1.OOC#COO
InChIInChI=1S/C23H26FN3O3.C2H2O4/c24-19-5-3-16(4-6-19)22(29)17-7-11-26(12-8-17)20-15-27(13-9-21(20)28)23(30)18-2-1-10-25-14-18;3-5-1-2-6-4/h1-6,10,14,17,20-21,28H,7-9,11-13,15H2;3-4H
InChIKeyJJDFUBWBARUXAV-UHFFFAOYSA-N
MW501.51 g/mol
LogP2.28
Rot. Bonds4

About 1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone

1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone (PubChem CID 158931644) has the molecular formula C25H28FN3O7 and a molecular weight of 501.51 g/mol. Its IUPAC name is 1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone
PubChem CID158931644
Molecular FormulaC25H28FN3O7
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(C2CN(C(=O)c3cccnc3)CCC2O)CC1.OOC#COO
InChIInChI=1S/C23H26FN3O3.C2H2O4/c24-19-5-3-16(4-6-19)22(29)17-7-11-26(12-8-17)20-15-27(13-9-21(20)28)23(30)18-2-1-10-25-14-18;3-5-1-2-6-4/h1-6,10,14,17,20-21,28H,7-9,11-13,15H2;3-4H
InChIKeyJJDFUBWBARUXAV-UHFFFAOYSA-N
XLogP2.28
TPSA132.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[1-(1-benzoyl-3-hydroxypiperidin-4-yl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67993225
[1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid
CID 53392069
(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid
CID 70696608
(4-phenoxyphenyl)-[1-(pyridine-3-carbonyl)piperidin-3-yl]methanone
CID 45205792
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110108466
(4-fluorophenyl)-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]methanone
CID 10046202
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
[1-(3-fluorobenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 1438163
[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 119100397
[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 110411687
methyl 4-(4-fluorobenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783641
(4-fluorophenyl)-[1-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methanone
CID 25233587

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone?
The IUPAC name of 1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone (CID 158931644) is 1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone.
What is the SMILES notation for 1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone?
The canonical SMILES for 1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone is O=C(c1ccc(F)cc1)C1CCN(C2CN(C(=O)c3cccnc3)CCC2O)CC1.OOC#COO.
What is the InChIKey of 1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone?
The InChIKey is JJDFUBWBARUXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3.C2H2O4/c24-19-5-3-16(4-6-19)22(29)17-7-11-26(12-8-17)20-15-27(13-9-21(20)28)23(30)18-2-1-10-25-14-18;3-5-1-2-6-4/h1-6,10,14,17,20-21,28H,7-9,11-13,15H2;3-4H.
What are the key properties of 1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone?
1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone has a molecular weight of 501.51 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 158931644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).