[3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate

C21H24F3NO3 — CID 46007947

IUPAC[3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C21H24F3NO3/c1-2-3-21(27)28-14-19(26)13-25(11-15-4-7-17(22)8-5-15)12-16-6-9-18(23)10-20(16)24/h4-10,19,26H,2-3,11-14H2,1H3
InChIKeyGWOZTSFDPOOATM-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.81
Rot. Bonds10

About [3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate

[3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 46007947) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is [3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID46007947
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name[3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C21H24F3NO3/c1-2-3-21(27)28-14-19(26)13-25(11-15-4-7-17(22)8-5-15)12-16-6-9-18(23)10-20(16)24/h4-10,19,26H,2-3,11-14H2,1H3
InChIKeyGWOZTSFDPOOATM-UHFFFAOYSA-N
XLogP3.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 46007947) is [3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1F.
What is the InChIKey of [3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is GWOZTSFDPOOATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-2-3-21(27)28-14-19(26)13-25(11-15-4-7-17(22)8-5-15)12-16-6-9-18(23)10-20(16)24/h4-10,19,26H,2-3,11-14H2,1H3.
What are the key properties of [3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 395.42 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 46007947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).