ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate

C19H18F4N2O4 — CID 3803099

IUPACethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1ccccc1F)C(F)(F)F
InChIInChI=1S/C19H18F4N2O4/c1-3-29-17(27)18(19(21,22)23,24-15-7-5-4-6-14(15)20)25-16(26)12-8-10-13(28-2)11-9-12/h4-11,24H,3H2,1-2H3,(H,25,26)
InChIKeyTYISYJSVBIMFDT-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.50
Rot. Bonds7

About ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate

ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate (PubChem CID 3803099) has the molecular formula C19H18F4N2O4 and a molecular weight of 414.36 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
PubChem CID3803099
Molecular FormulaC19H18F4N2O4
Molecular Weight414.36 g/mol
Exact Mass414.12
IUPAC Nameethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1ccccc1F)C(F)(F)F
InChIInChI=1S/C19H18F4N2O4/c1-3-29-17(27)18(19(21,22)23,24-15-7-5-4-6-14(15)20)25-16(26)12-8-10-13(28-2)11-9-12/h4-11,24H,3H2,1-2H3,(H,25,26)
InChIKeyTYISYJSVBIMFDT-UHFFFAOYSA-N
XLogP3.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate
CID 4103970
ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 7125083
ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
CID 4103973
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 16764104
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4228459
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656
ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
CID 4294357
ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 579419
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
CID 630134

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate (CID 3803099) is ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate is CCOC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1ccccc1F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate?
The InChIKey is TYISYJSVBIMFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O4/c1-3-29-17(27)18(19(21,22)23,24-15-7-5-4-6-14(15)20)25-16(26)12-8-10-13(28-2)11-9-12/h4-11,24H,3H2,1-2H3,(H,25,26).
What are the key properties of ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate?
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate has a molecular weight of 414.36 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate is sourced from PubChem (CID 3803099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).