4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid

C26H32FN3O5 — CID 24749076

IUPAC4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
SMILESC[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1.O=CO
InChIInChI=1S/C25H30FN3O3.CH2O2/c1-19-4-2-13-27(19)14-3-17-32-23-11-9-22(10-12-23)29-16-15-28(18-24(29)30)25(31)20-5-7-21(26)8-6-20;2-1-3/h5-12,19H,2-4,13-18H2,1H3;1H,(H,2,3)/t19-;/m0./s1
InChIKeyJHRLWHBYMHILPR-FYZYNONXSA-N
MW485.56 g/mol
LogP3.27
Rot. Bonds7

About 4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid

4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid (PubChem CID 24749076) has the molecular formula C26H32FN3O5 and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
PubChem CID24749076
Molecular FormulaC26H32FN3O5
Molecular Weight485.56 g/mol
Exact Mass485.23
IUPAC Name4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
SMILESC[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1.O=CO
InChIInChI=1S/C25H30FN3O3.CH2O2/c1-19-4-2-13-27(19)14-3-17-32-23-11-9-22(10-12-23)29-16-15-28(18-24(29)30)25(31)20-5-7-21(26)8-6-20;2-1-3/h5-12,19H,2-4,13-18H2,1H3;1H,(H,2,3)/t19-;/m0./s1
InChIKeyJHRLWHBYMHILPR-FYZYNONXSA-N
XLogP3.27
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid?
The IUPAC name of 4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid (CID 24749076) is 4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid.
What is the SMILES notation for 4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid?
The canonical SMILES for 4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid is C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1.O=CO.
What is the InChIKey of 4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid?
The InChIKey is JHRLWHBYMHILPR-FYZYNONXSA-N. The full InChI is InChI=1S/C25H30FN3O3.CH2O2/c1-19-4-2-13-27(19)14-3-17-32-23-11-9-22(10-12-23)29-16-15-28(18-24(29)30)25(31)20-5-7-21(26)8-6-20;2-1-3/h5-12,19H,2-4,13-18H2,1H3;1H,(H,2,3)/t19-;/m0./s1.
What are the key properties of 4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid?
4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid has a molecular weight of 485.56 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid is sourced from PubChem (CID 24749076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).