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

C27H31F2N3O5 — CID 24749962

IUPAC1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1.O=CO
InChIInChI=1S/C26H29F2N3O3.CH2O2/c27-19-14-18(15-20(28)16-19)26(33)30-12-13-31(25(32)17-30)22-4-6-23(7-5-22)34-24-8-10-29(11-9-24)21-2-1-3-21;2-1-3/h4-7,14-16,21,24H,1-3,8-13,17H2;1H,(H,2,3)
InChIKeyHTCLEEXSMMUUES-UHFFFAOYSA-N
MW515.56 g/mol
LogP3.55
Rot. Bonds5

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

1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid (PubChem CID 24749962) has the molecular formula C27H31F2N3O5 and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid.

Molecular Properties

Compound Name1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid
PubChem CID24749962
Molecular FormulaC27H31F2N3O5
Molecular Weight515.56 g/mol
Exact Mass515.22
IUPAC Name1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1.O=CO
InChIInChI=1S/C26H29F2N3O3.CH2O2/c27-19-14-18(15-20(28)16-19)26(33)30-12-13-31(25(32)17-30)22-4-6-23(7-5-22)34-24-8-10-29(11-9-24)21-2-1-3-21;2-1-3/h4-7,14-16,21,24H,1-3,8-13,17H2;1H,(H,2,3)
InChIKeyHTCLEEXSMMUUES-UHFFFAOYSA-N
XLogP3.55
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)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

4-[(2,4-Difluorophenyl)carbonyl]-1-[4-({3-[(2R)-2-methyl-1-pyrrolidinyl]propyl)oxy)phenyl]-2-piperazinone, formate salt
CID 24748995
4-(4-Methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride
CID 24748804
4-[4-(Azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
CID 24748890
4-(4-fluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
CID 24748991
formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile
CID 24748993
1-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4-methylbenzoyl)piperazin-2-one;hydrochloride
CID 24749184
1-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4-fluorobenzoyl)piperazin-2-one;hydrochloride
CID 24749185
4-[4-(Azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid
CID 24749292
1-[4-(1-Cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid
CID 24749294
4-(4-Fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
CID 24749722
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
CID 24749841
Formic acid;4-[3-oxo-4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazine-1-carbonyl]benzonitrile
CID 24749958

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid?
The IUPAC name of 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid (CID 24749962) is 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid.
What is the SMILES notation for 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid?
The canonical SMILES for 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid is O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1.O=CO.
What is the InChIKey of 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid?
The InChIKey is HTCLEEXSMMUUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O3.CH2O2/c27-19-14-18(15-20(28)16-19)26(33)30-12-13-31(25(32)17-30)22-4-6-23(7-5-22)34-24-8-10-29(11-9-24)21-2-1-3-21;2-1-3/h4-7,14-16,21,24H,1-3,8-13,17H2;1H,(H,2,3).
What are the key properties of 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid?
1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid has a molecular weight of 515.56 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid is sourced from PubChem (CID 24749962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).