ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate

C19H18F4N2O3 — CID 4662113

IUPACethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
SMILESCCOC(=O)C(NCc1ccc(F)cc1)(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F4N2O3/c1-2-28-17(27)18(19(21,22)23,24-12-13-8-10-15(20)11-9-13)25-16(26)14-6-4-3-5-7-14/h3-11,24H,2,12H2,1H3,(H,25,26)
InChIKeyBVMQRGWSPWXESZ-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.17
Rot. Bonds7

About ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate

ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate (PubChem CID 4662113) has the molecular formula C19H18F4N2O3 and a molecular weight of 398.36 g/mol. Its IUPAC name is ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
PubChem CID4662113
Molecular FormulaC19H18F4N2O3
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Nameethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
SMILESCCOC(=O)C(NCc1ccc(F)cc1)(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F4N2O3/c1-2-28-17(27)18(19(21,22)23,24-12-13-8-10-15(20)11-9-13)25-16(26)14-6-4-3-5-7-14/h3-11,24H,2,12H2,1H3,(H,25,26)
InChIKeyBVMQRGWSPWXESZ-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'}

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Related Compounds

Ethyl 2-benzamido-3,3,3-trifluoro-2-morpholinopropionate
CID 389129
Glycine, N-(2-fluorobenzoyl)-, methyl ester
CID 531413
RO-0506997
CID 10277800
Glycine, N-(4-fluorobenzoyl)-, methyl ester
CID 531397
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2438194
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 2-benzamidoacetate
CID 8900672
(3-Fluoro-benzoylamino)-acetic acid methyl ester
CID 531466
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2358073
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2358436
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2997708
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 16533888
3-[2-[(2-Fluorobenzoyl)amino]acetyl]oxypropyl 2-[(2-fluorobenzoyl)amino]acetate
CID 18286992

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate?
The IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate (CID 4662113) is ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate?
The canonical SMILES for ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate is CCOC(=O)C(NCc1ccc(F)cc1)(NC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate?
The InChIKey is BVMQRGWSPWXESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O3/c1-2-28-17(27)18(19(21,22)23,24-12-13-8-10-15(20)11-9-13)25-16(26)14-6-4-3-5-7-14/h3-11,24H,2,12H2,1H3,(H,25,26).
What are the key properties of ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate?
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]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-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate is sourced from PubChem (CID 4662113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).