4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid

C26H31F2N3O5 — CID 24749182

IUPAC4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid
SMILESCC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4cc(F)cc(F)c4)CC3=O)cc2)CC1.O=CO
InChIInChI=1S/C25H29F2N3O3.CH2O2/c1-17(2)28-9-7-23(8-10-28)33-22-5-3-21(4-6-22)30-12-11-29(16-24(30)31)25(32)18-13-19(26)15-20(27)14-18;2-1-3/h3-6,13-15,17,23H,7-12,16H2,1-2H3;1H,(H,2,3)
InChIKeyBKLPUYQJSHHECO-UHFFFAOYSA-N
MW503.55 g/mol
LogP3.41
Rot. Bonds5

About 4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid

4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid (PubChem CID 24749182) has the molecular formula C26H31F2N3O5 and a molecular weight of 503.55 g/mol. Its IUPAC name is 4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid.

Molecular Properties

Compound Name4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid
PubChem CID24749182
Molecular FormulaC26H31F2N3O5
Molecular Weight503.55 g/mol
Exact Mass503.22
IUPAC Name4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid
SMILESCC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4cc(F)cc(F)c4)CC3=O)cc2)CC1.O=CO
InChIInChI=1S/C25H29F2N3O3.CH2O2/c1-17(2)28-9-7-23(8-10-28)33-22-5-3-21(4-6-22)30-12-11-29(16-24(30)31)25(32)18-13-19(26)15-20(27)14-18;2-1-3/h3-6,13-15,17,23H,7-12,16H2,1-2H3;1H,(H,2,3)
InChIKeyBKLPUYQJSHHECO-UHFFFAOYSA-N
XLogP3.41
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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'}

Analyze 4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid?
The IUPAC name of 4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid (CID 24749182) is 4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid.
What is the SMILES notation for 4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid?
The canonical SMILES for 4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid is CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4cc(F)cc(F)c4)CC3=O)cc2)CC1.O=CO.
What is the InChIKey of 4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid?
The InChIKey is BKLPUYQJSHHECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3.CH2O2/c1-17(2)28-9-7-23(8-10-28)33-22-5-3-21(4-6-22)30-12-11-29(16-24(30)31)25(32)18-13-19(26)15-20(27)14-18;2-1-3/h3-6,13-15,17,23H,7-12,16H2,1-2H3;1H,(H,2,3).
What are the key properties of 4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid?
4-(3,5-difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid has a molecular weight of 503.55 g/mol, XLogP of 3.41, 5 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-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid is sourced from PubChem (CID 24749182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).