1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide

C23H27FN2O3 — CID 46593308

IUPAC1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)NCCCCOc3ccc(F)cc3)CC2=O)c1C
InChIInChI=1S/C23H27FN2O3/c1-16-6-5-7-21(17(16)2)26-15-18(14-22(26)27)23(28)25-12-3-4-13-29-20-10-8-19(24)9-11-20/h5-11,18H,3-4,12-15H2,1-2H3,(H,25,28)
InChIKeyPSBXCHDBXCCMIS-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.77
Rot. Bonds8

About 1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide

1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46593308) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46593308
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)NCCCCOc3ccc(F)cc3)CC2=O)c1C
InChIInChI=1S/C23H27FN2O3/c1-16-6-5-7-21(17(16)2)26-15-18(14-22(26)27)23(28)25-12-3-4-13-29-20-10-8-19(24)9-11-20/h5-11,18H,3-4,12-15H2,1-2H3,(H,25,28)
InChIKeyPSBXCHDBXCCMIS-UHFFFAOYSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid
CID 119227650
(3S)-N-[2-(4-fluorophenoxy)ethyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 37362337
1-(2-fluoro-4-methylphenyl)-N-[4-(4-methylphenoxy)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55751672
N-(3-aminobutyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119498292
1-(2,3-dimethylphenyl)-N-[4-(2-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55717401
(3R)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8745509
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 119137112
1-(3-methoxyphenyl)-N-[4-(4-methylphenoxy)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55751538
N-(3-chloropropyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17080703
N-[4-(4-fluorophenoxy)butyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55607680
1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113186244
N-[2-(3-chlorophenyl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186297

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide (CID 46593308) is 1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide is Cc1cccc(N2CC(C(=O)NCCCCOc3ccc(F)cc3)CC2=O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PSBXCHDBXCCMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-16-6-5-7-21(17(16)2)26-15-18(14-22(26)27)23(28)25-12-3-4-13-29-20-10-8-19(24)9-11-20/h5-11,18H,3-4,12-15H2,1-2H3,(H,25,28).
What are the key properties of 1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-N-[4-(4-fluorophenoxy)butyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46593308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).