[3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate

C25H23FN2O4 — CID 108929247

IUPAC[3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)CCc3ccc(F)cc3)c2)c1
InChIInChI=1S/C25H23FN2O4/c1-17(29)32-23-7-3-5-20(15-23)25(31)28-22-6-2-4-19(14-22)16-27-24(30)13-10-18-8-11-21(26)12-9-18/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,27,30)(H,28,31)
InChIKeyJBNNHVHTOHMBQL-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.25
Rot. Bonds8

About [3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108929247) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is [3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108929247
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name[3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)CCc3ccc(F)cc3)c2)c1
InChIInChI=1S/C25H23FN2O4/c1-17(29)32-23-7-3-5-20(15-23)25(31)28-22-6-2-4-19(14-22)16-27-24(30)13-10-18-8-11-21(26)12-9-18/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,27,30)(H,28,31)
InChIKeyJBNNHVHTOHMBQL-UHFFFAOYSA-N
XLogP4.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
[3-[[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929211
[3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927865
[3-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927597
[3-[[3-[3-(4-methoxyphenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate
CID 108927930
[3-[[4-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate
CID 108927732
[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929113
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977
[3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929047
3-fluoro-N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
CID 55894310
4-fluoro-N-[3-[[3-(2-hydroxyphenyl)propanoylamino]methyl]phenyl]benzamide
CID 51121607
3-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 43030428

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108929247) is [3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)CCc3ccc(F)cc3)c2)c1.
What is the InChIKey of [3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is JBNNHVHTOHMBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-17(29)32-23-7-3-5-20(15-23)25(31)28-22-6-2-4-19(14-22)16-27-24(30)13-10-18-8-11-21(26)12-9-18/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,27,30)(H,28,31).
What are the key properties of [3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 434.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108929247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).