ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate

C20H18F6N2O4 — CID 16764104

IUPACethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C(F)(F)F)ccc1OC)C(F)(F)F
InChIInChI=1S/C20H18F6N2O4/c1-3-32-17(30)18(20(24,25)26,28-16(29)12-7-5-4-6-8-12)27-14-11-13(19(21,22)23)9-10-15(14)31-2/h4-11,27H,3H2,1-2H3,(H,28,29)
InChIKeyQCJZRGOOVHWRNJ-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.38
Rot. Bonds7

About ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate

ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate (PubChem CID 16764104) has the molecular formula C20H18F6N2O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
PubChem CID16764104
Molecular FormulaC20H18F6N2O4
Molecular Weight464.36 g/mol
Exact Mass464.12
IUPAC Nameethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C(F)(F)F)ccc1OC)C(F)(F)F
InChIInChI=1S/C20H18F6N2O4/c1-3-32-17(30)18(20(24,25)26,28-16(29)12-7-5-4-6-8-12)27-14-11-13(19(21,22)23)9-10-15(14)31-2/h4-11,27H,3H2,1-2H3,(H,28,29)
InChIKeyQCJZRGOOVHWRNJ-UHFFFAOYSA-N
XLogP4.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.38
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 (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate
CID 42587164
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40877443
ethyl (2R)-2-[3-[[(2R)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40879377
ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40879570
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099
ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate
CID 4103970
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
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
ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
CID 4103973

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate?
The IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate (CID 16764104) is ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate is CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C(F)(F)F)ccc1OC)C(F)(F)F.
What is the InChIKey of ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate?
The InChIKey is QCJZRGOOVHWRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O4/c1-3-32-17(30)18(20(24,25)26,28-16(29)12-7-5-4-6-8-12)27-14-11-13(19(21,22)23)9-10-15(14)31-2/h4-11,27H,3H2,1-2H3,(H,28,29).
What are the key properties of ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate?
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate has a molecular weight of 464.36 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 16764104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).