methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate

C25H24F3NO2 — CID 162417340

IUPACmethyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](CN(Cc1ccccc1)Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H24F3NO2/c1-31-24(30)23(21-12-14-22(15-13-21)25(26,27)28)18-29(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,23H,16-18H2,1H3/t23-/m1/s1
InChIKeyXNLBTJHPTLBNIS-HSZRJFAPSA-N
MW427.47 g/mol
LogP5.66
Rot. Bonds8

About methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate

methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 162417340) has the molecular formula C25H24F3NO2 and a molecular weight of 427.47 g/mol. Its IUPAC name is methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID162417340
Molecular FormulaC25H24F3NO2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Namemethyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](CN(Cc1ccccc1)Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H24F3NO2/c1-31-24(30)23(21-12-14-22(15-13-21)25(26,27)28)18-29(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,23H,16-18H2,1H3/t23-/m1/s1
InChIKeyXNLBTJHPTLBNIS-HSZRJFAPSA-N
XLogP5.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate 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 methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate (CID 162417340) is methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](CN(Cc1ccccc1)Cc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is XNLBTJHPTLBNIS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24F3NO2/c1-31-24(30)23(21-12-14-22(15-13-21)25(26,27)28)18-29(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,23H,16-18H2,1H3/t23-/m1/s1.
What are the key properties of methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate?
methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 427.47 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 162417340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).