methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate

C20H18F3NO3 — CID 26705259

IUPACmethyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO3/c1-27-19(26)17(13-15-5-3-2-4-6-15)24-18(25)12-9-14-7-10-16(11-8-14)20(21,22)23/h2-12,17H,13H2,1H3,(H,24,25)/b12-9+/t17-/m0/s1
InChIKeyPJZCZRFHBQFJGK-KQPPXVQYSA-N
MW377.36 g/mol
LogP3.62
Rot. Bonds6

About methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate (PubChem CID 26705259) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate
PubChem CID26705259
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Namemethyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO3/c1-27-19(26)17(13-15-5-3-2-4-6-15)24-18(25)12-9-14-7-10-16(11-8-14)20(21,22)23/h2-12,17H,13H2,1H3,(H,24,25)/b12-9+/t17-/m0/s1
InChIKeyPJZCZRFHBQFJGK-KQPPXVQYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate (CID 26705259) is methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?
The InChIKey is PJZCZRFHBQFJGK-KQPPXVQYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-27-19(26)17(13-15-5-3-2-4-6-15)24-18(25)12-9-14-7-10-16(11-8-14)20(21,22)23/h2-12,17H,13H2,1H3,(H,24,25)/b12-9+/t17-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate has a molecular weight of 377.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 26705259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).