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

C16H18F6N2O4 — CID 42587164

IUPACethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate
SMILESCCOC(=O)[C@](NC(=O)CC)(Nc1cc(C(F)(F)F)ccc1OC)C(F)(F)F
InChIInChI=1S/C16H18F6N2O4/c1-4-12(25)24-14(16(20,21)22,13(26)28-5-2)23-10-8-9(15(17,18)19)6-7-11(10)27-3/h6-8,23H,4-5H2,1-3H3,(H,24,25)/t14-/m1/s1
InChIKeyYAMBZRYJSFHIAQ-CQSZACIVSA-N
MW416.32 g/mol
LogP3.47
Rot. Bonds7

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

ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate (PubChem CID 42587164) has the molecular formula C16H18F6N2O4 and a molecular weight of 416.32 g/mol. Its IUPAC name is ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate
PubChem CID42587164
Molecular FormulaC16H18F6N2O4
Molecular Weight416.32 g/mol
Exact Mass416.12
IUPAC Nameethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate
SMILESCCOC(=O)[C@](NC(=O)CC)(Nc1cc(C(F)(F)F)ccc1OC)C(F)(F)F
InChIInChI=1S/C16H18F6N2O4/c1-4-12(25)24-14(16(20,21)22,13(26)28-5-2)23-10-8-9(15(17,18)19)6-7-11(10)27-3/h6-8,23H,4-5H2,1-3H3,(H,24,25)/t14-/m1/s1
InChIKeyYAMBZRYJSFHIAQ-CQSZACIVSA-N
XLogP3.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.47
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)-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 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 16764104
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-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate
CID 537859
ethyl 2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 546625
ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 7360801
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481
ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate
CID 4103970
ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate
CID 540538

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate?
The IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate (CID 42587164) is ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate.
What is the SMILES notation for ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate?
The canonical SMILES for ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate is CCOC(=O)[C@](NC(=O)CC)(Nc1cc(C(F)(F)F)ccc1OC)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate?
The InChIKey is YAMBZRYJSFHIAQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18F6N2O4/c1-4-12(25)24-14(16(20,21)22,13(26)28-5-2)23-10-8-9(15(17,18)19)6-7-11(10)27-3/h6-8,23H,4-5H2,1-3H3,(H,24,25)/t14-/m1/s1.
What are the key properties of ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate?
ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate has a molecular weight of 416.32 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate is sourced from PubChem (CID 42587164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).