[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate

C21H19FN2O3 — CID 40690849

IUPAC[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
SMILESCN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C21H19FN2O3/c1-23(14-16-5-4-6-18(22)13-16)20(25)15-27-21(26)17-7-9-19(10-8-17)24-11-2-3-12-24/h2-13H,14-15H2,1H3
InChIKeyVSLFISUKPUBMHF-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.43
Rot. Bonds6

About [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate (PubChem CID 40690849) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
PubChem CID40690849
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
SMILESCN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C21H19FN2O3/c1-23(14-16-5-4-6-18(22)13-16)20(25)15-27-21(26)17-7-9-19(10-8-17)24-11-2-3-12-24/h2-13H,14-15H2,1H3
InChIKeyVSLFISUKPUBMHF-UHFFFAOYSA-N
XLogP3.43
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307110
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999459
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 51511979
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 18197217
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
CID 18158295
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 18193762
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-benzoylbenzoate
CID 7203975
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319175
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785207
2-(2-aminophenoxy)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 28801945

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate?
The IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate (CID 40690849) is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate is CN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate?
The InChIKey is VSLFISUKPUBMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-23(14-16-5-4-6-18(22)13-16)20(25)15-27-21(26)17-7-9-19(10-8-17)24-11-2-3-12-24/h2-13H,14-15H2,1H3.
What are the key properties of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate?
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate has a molecular weight of 366.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate is sourced from PubChem (CID 40690849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).