4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one

C25H29F2N3O3 — CID 71051764

IUPAC4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one
SMILESCC1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)ccc3F)CC2=O)cc1
InChIInChI=1S/C25H29F2N3O3/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-16-19(26)5-10-23(22)27/h5-10,16,18H,2-4,11-15,17H2,1H3
InChIKeyFYEZNEDCCBNWJH-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.71
Rot. Bonds7

About 4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one

4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one (PubChem CID 71051764) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one
PubChem CID71051764
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one
SMILESCC1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)ccc3F)CC2=O)cc1
InChIInChI=1S/C25H29F2N3O3/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-16-19(26)5-10-23(22)27/h5-10,16,18H,2-4,11-15,17H2,1H3
InChIKeyFYEZNEDCCBNWJH-UHFFFAOYSA-N
XLogP3.71
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
CID 24749079
4-(2-diazenyl-3-methyliminopropanoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
CID 90882398
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone
CID 59250125
(5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 16662783
(4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate
CID 174603905
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446957
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone
CID 66847388
1-[1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyrrolidin-2-one
CID 59541716

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one?
The IUPAC name of 4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one (CID 71051764) is 4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one.
What is the SMILES notation for 4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one?
The canonical SMILES for 4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one is CC1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)ccc3F)CC2=O)cc1.
What is the InChIKey of 4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one?
The InChIKey is FYEZNEDCCBNWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-16-19(26)5-10-23(22)27/h5-10,16,18H,2-4,11-15,17H2,1H3.
What are the key properties of 4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one?
4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one has a molecular weight of 457.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one is sourced from PubChem (CID 71051764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).