4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid

C25H30FN3O5 — CID 24749722

IUPAC4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
SMILESO=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1.O=CO
InChIInChI=1S/C24H28FN3O3.CH2O2/c25-20-6-4-19(5-7-20)24(30)27-15-16-28(23(29)18-27)21-8-10-22(11-9-21)31-17-3-14-26-12-1-2-13-26;2-1-3/h4-11H,1-3,12-18H2;1H,(H,2,3)
InChIKeyOXAGECQHLDNVCY-UHFFFAOYSA-N
MW471.53 g/mol
LogP2.88
Rot. Bonds7

About 4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid

4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid (PubChem CID 24749722) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
PubChem CID24749722
Molecular FormulaC25H30FN3O5
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
SMILESO=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1.O=CO
InChIInChI=1S/C24H28FN3O3.CH2O2/c25-20-6-4-19(5-7-20)24(30)27-15-16-28(23(29)18-27)21-8-10-22(11-9-21)31-17-3-14-26-12-1-2-13-26;2-1-3/h4-11H,1-3,12-18H2;1H,(H,2,3)
InChIKeyOXAGECQHLDNVCY-UHFFFAOYSA-N
XLogP2.88
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.88
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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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
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
4-[4-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid
CID 24749961
1-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid
CID 24749962

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid?
The IUPAC name of 4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid (CID 24749722) is 4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid.
What is the SMILES notation for 4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid?
The canonical SMILES for 4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid is O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1.O=CO.
What is the InChIKey of 4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid?
The InChIKey is OXAGECQHLDNVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3.CH2O2/c25-20-6-4-19(5-7-20)24(30)27-15-16-28(23(29)18-27)21-8-10-22(11-9-21)31-17-3-14-26-12-1-2-13-26;2-1-3/h4-11H,1-3,12-18H2;1H,(H,2,3).
What are the key properties of 4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid?
4-(4-fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid has a molecular weight of 471.53 g/mol, XLogP of 2.88, 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-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid is sourced from PubChem (CID 24749722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).