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

C25H29F2N3O3 — CID 24749079

IUPAC4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
SMILESC[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1
InChIInChI=1S/C25H29F2N3O3/c1-18-4-2-9-28(18)10-3-13-33-23-7-5-22(6-8-23)30-12-11-29(17-24(30)31)25(32)19-14-20(26)16-21(27)15-19/h5-8,14-16,18H,2-4,9-13,17H2,1H3/t18-/m0/s1
InChIKeyAGSWPZXGFSITHZ-SFHVURJKSA-N
MW457.52 g/mol
LogP3.71
Rot. Bonds7

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

4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one (PubChem CID 24749079) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
PubChem CID24749079
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
SMILESC[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1
InChIInChI=1S/C25H29F2N3O3/c1-18-4-2-9-28(18)10-3-13-33-23-7-5-22(6-8-23)30-12-11-29(17-24(30)31)25(32)19-14-20(26)16-21(27)15-19/h5-8,14-16,18H,2-4,9-13,17H2,1H3/t18-/m0/s1
InChIKeyAGSWPZXGFSITHZ-SFHVURJKSA-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-(2,5-difluorobenzoyl)-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]piperazin-2-one
CID 71051764
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
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(pyridine-4-carbonyl)piperazin-2-one
CID 15987370
1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one
CID 59840184
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446957
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone
CID 58186900
2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone
CID 66847388
(5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 16662783
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one?
The IUPAC name of 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one (CID 24749079) is 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one.
What is the SMILES notation for 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one?
The canonical SMILES for 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one is C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1.
What is the InChIKey of 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one?
The InChIKey is AGSWPZXGFSITHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-18-4-2-9-28(18)10-3-13-33-23-7-5-22(6-8-23)30-12-11-29(17-24(30)31)25(32)19-14-20(26)16-21(27)15-19/h5-8,14-16,18H,2-4,9-13,17H2,1H3/t18-/m0/s1.
What are the key properties of 4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one?
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-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-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one is sourced from PubChem (CID 24749079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).