4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

C26H30FN3O4 — CID 45182854

IUPAC4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(C(=O)CCC3(Cc4ccc(F)cc4)CCC(=O)N3)CC2=O)c1
InChIInChI=1S/C26H30FN3O4/c1-34-22-4-2-3-20(15-22)17-29-13-14-30(18-25(29)33)24(32)10-12-26(11-9-23(31)28-26)16-19-5-7-21(27)8-6-19/h2-8,15H,9-14,16-18H2,1H3,(H,28,31)
InChIKeyBKUWKCQSZNMEFS-UHFFFAOYSA-N
MW467.54 g/mol
LogP2.68
Rot. Bonds8

About 4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 45182854) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
PubChem CID45182854
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(C(=O)CCC3(Cc4ccc(F)cc4)CCC(=O)N3)CC2=O)c1
InChIInChI=1S/C26H30FN3O4/c1-34-22-4-2-3-20(15-22)17-29-13-14-30(18-25(29)33)24(32)10-12-26(11-9-23(31)28-26)16-19-5-7-21(27)8-6-19/h2-8,15H,9-14,16-18H2,1H3,(H,28,31)
InChIKeyBKUWKCQSZNMEFS-UHFFFAOYSA-N
XLogP2.68
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 26322037
1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 42163297
4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 42236300
1-[(3-fluorophenyl)methyl]-4-[3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 26354408
5-[(4-fluorophenyl)methyl]-5-[3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45181644
(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 125176594
5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45220106
5-benzyl-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 118756315
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45235007
(5R)-5-[3-[(1R,5R)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 98336017
(5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 98586907
4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
CID 26352494

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one (CID 45182854) is 4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one is COc1cccc(CN2CCN(C(=O)CCC3(Cc4ccc(F)cc4)CCC(=O)N3)CC2=O)c1.
What is the InChIKey of 4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The InChIKey is BKUWKCQSZNMEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-34-22-4-2-3-20(15-22)17-29-13-14-30(18-25(29)33)24(32)10-12-26(11-9-23(31)28-26)16-19-5-7-21(27)8-6-19/h2-8,15H,9-14,16-18H2,1H3,(H,28,31).
What are the key properties of 4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 467.54 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 45182854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).