ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate

C19H18F4N2O3 — CID 56696656

IUPACethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
SMILESCCOC(=O)C(NCc1ccccc1)(NC(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H18F4N2O3/c1-2-28-17(27)18(19(21,22)23,24-12-13-6-4-3-5-7-13)25-16(26)14-8-10-15(20)11-9-14/h3-11,24H,2,12H2,1H3,(H,25,26)
InChIKeyKXGLFBICDZFLOL-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.17
Rot. Bonds7

About ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate

ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate (PubChem CID 56696656) has the molecular formula C19H18F4N2O3 and a molecular weight of 398.36 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
PubChem CID56696656
Molecular FormulaC19H18F4N2O3
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Nameethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
SMILESCCOC(=O)C(NCc1ccccc1)(NC(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H18F4N2O3/c1-2-28-17(27)18(19(21,22)23,24-12-13-6-4-3-5-7-13)25-16(26)14-8-10-15(20)11-9-14/h3-11,24H,2,12H2,1H3,(H,25,26)
InChIKeyKXGLFBICDZFLOL-UHFFFAOYSA-N
XLogP3.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate 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

ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 7037481
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481
ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 573157
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 2802322
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate
CID 3581473
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099
ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate
CID 98124950
ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 5322265
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate?
The IUPAC name of ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate (CID 56696656) is ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate is CCOC(=O)C(NCc1ccccc1)(NC(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate?
The InChIKey is KXGLFBICDZFLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O3/c1-2-28-17(27)18(19(21,22)23,24-12-13-6-4-3-5-7-13)25-16(26)14-8-10-15(20)11-9-14/h3-11,24H,2,12H2,1H3,(H,25,26).
What are the key properties of ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate?
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate has a molecular weight of 398.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 56696656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).