(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide

C17H15F3N2O3 — CID 2443696

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
SMILESC[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15F3N2O3/c1-10(21-12-4-2-3-11(7-12)17(18,19)20)16(23)22-13-5-6-14-15(8-13)25-9-24-14/h2-8,10,21H,9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyJVIOEASQGWVBAA-JTQLQIEISA-N
MW352.31 g/mol
LogP3.87
Rot. Bonds4

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide (PubChem CID 2443696) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
PubChem CID2443696
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
SMILESC[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15F3N2O3/c1-10(21-12-4-2-3-11(7-12)17(18,19)20)16(23)22-13-5-6-14-15(8-13)25-9-24-14/h2-8,10,21H,9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyJVIOEASQGWVBAA-JTQLQIEISA-N
XLogP3.87
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
CID 2466995
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-morpholin-4-ylanilino)propanamide
CID 94643859
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 40940064
N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide
CID 55361626
2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 42976953
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51242253
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide (CID 2443696) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide is C[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide?
The InChIKey is JVIOEASQGWVBAA-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-10(21-12-4-2-3-11(7-12)17(18,19)20)16(23)22-13-5-6-14-15(8-13)25-9-24-14/h2-8,10,21H,9H2,1H3,(H,22,23)/t10-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide has a molecular weight of 352.31 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 2443696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).