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

C25H27F2N3O3 — CID 42163297

IUPAC1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
SMILESO=C1CC[C@@](CCC(=O)N2CCN(Cc3ccc(F)cc3)C(=O)C2)(Cc2ccc(F)cc2)N1
InChIInChI=1S/C25H27F2N3O3/c26-20-5-1-18(2-6-20)15-25(11-9-22(31)28-25)12-10-23(32)30-14-13-29(24(33)17-30)16-19-3-7-21(27)8-4-19/h1-8H,9-17H2,(H,28,31)/t25-/m1/s1
InChIKeyKNHGTEDDEUEKGG-RUZDIDTESA-N
MW455.51 g/mol
LogP2.81
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one (PubChem CID 42163297) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
PubChem CID42163297
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
SMILESO=C1CC[C@@](CCC(=O)N2CCN(Cc3ccc(F)cc3)C(=O)C2)(Cc2ccc(F)cc2)N1
InChIInChI=1S/C25H27F2N3O3/c26-20-5-1-18(2-6-20)15-25(11-9-22(31)28-25)12-10-23(32)30-14-13-29(24(33)17-30)16-19-3-7-21(27)8-4-19/h1-8H,9-17H2,(H,28,31)/t25-/m1/s1
InChIKeyKNHGTEDDEUEKGG-RUZDIDTESA-N
XLogP2.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 45182854
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
1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 26322037
(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 125176594
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 42248204
4-[3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
CID 26352494
(1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98264734
5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 45228364
5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45250215
1-[(4-fluorophenyl)methyl]-4-(2-pyridin-4-ylacetyl)piperazin-2-one
CID 90649312

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one (CID 42163297) is 1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one is O=C1CC[C@@](CCC(=O)N2CCN(Cc3ccc(F)cc3)C(=O)C2)(Cc2ccc(F)cc2)N1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one?
The InChIKey is KNHGTEDDEUEKGG-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27F2N3O3/c26-20-5-1-18(2-6-20)15-25(11-9-22(31)28-25)12-10-23(32)30-14-13-29(24(33)17-30)16-19-3-7-21(27)8-4-19/h1-8H,9-17H2,(H,28,31)/t25-/m1/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one?
1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one has a molecular weight of 455.51 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one is sourced from PubChem (CID 42163297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).