4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid

C26H31F2N3O5 — CID 24748889

IUPAC4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIInChI=1S/C25H29F2N3O3.CH2O2/c26-20-15-19(16-21(27)17-20)25(32)29-12-13-30(24(31)18-29)22-5-7-23(8-6-22)33-14-4-11-28-9-2-1-3-10-28;2-1-3/h5-8,15-17H,1-4,9-14,18H2;1H,(H,2,3)
InChIKeyZOCDSDXGMIDSSE-UHFFFAOYSA-N
MW503.55 g/mol
LogP3.41
Rot. Bonds7

About 4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid

4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid (PubChem CID 24748889) has the molecular formula C26H31F2N3O5 and a molecular weight of 503.55 g/mol. Its IUPAC name is 4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid.

Molecular Properties

Compound Name4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
PubChem CID24748889
Molecular FormulaC26H31F2N3O5
Molecular Weight503.55 g/mol
Exact Mass503.22
IUPAC Name4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIInChI=1S/C25H29F2N3O3.CH2O2/c26-20-15-19(16-21(27)17-20)25(32)29-12-13-30(24(31)18-29)22-5-7-23(8-6-22)33-14-4-11-28-9-2-1-3-10-28;2-1-3/h5-8,15-17H,1-4,9-14,18H2;1H,(H,2,3)
InChIKeyZOCDSDXGMIDSSE-UHFFFAOYSA-N
XLogP3.41
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid 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

CID 24748995
CID 24748995
CID 24748804
CID 24748804
CID 24748890
CID 24748890
CID 24748991
CID 24748991
CID 24748993
CID 24748993
CID 24749184
CID 24749184
CID 24749185
CID 24749185
CID 24749292
CID 24749292
CID 24749294
CID 24749294
CID 24749722
CID 24749722
CID 24749841
CID 24749841
CID 24749958
CID 24749958

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid?
The IUPAC name of 4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid (CID 24748889) is 4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid.
What is the SMILES notation for 4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid?
The canonical SMILES for 4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid is O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO.
What is the InChIKey of 4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid?
The InChIKey is ZOCDSDXGMIDSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3.CH2O2/c26-20-15-19(16-21(27)17-20)25(32)29-12-13-30(24(31)18-29)22-5-7-23(8-6-22)33-14-4-11-28-9-2-1-3-10-28;2-1-3/h5-8,15-17H,1-4,9-14,18H2;1H,(H,2,3).
What are the key properties of 4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid?
4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid has a molecular weight of 503.55 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid is sourced from PubChem (CID 24748889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).