[2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C21H18F3NO3 — CID 45353287

IUPAC[2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)OC(C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C21H18F3NO3/c22-21(23,24)16-9-6-14(7-10-16)8-13-18(26)28-19(15-4-2-1-3-5-15)20(27)25-17-11-12-17/h1-10,13,17,19H,11-12H2,(H,25,27)/b13-8+
InChIKeyNDBSWSJMVDPDIJ-MDWZMJQESA-N
MW389.37 g/mol
LogP4.28
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 45353287) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID45353287
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)OC(C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C21H18F3NO3/c22-21(23,24)16-9-6-14(7-10-16)8-13-18(26)28-19(15-4-2-1-3-5-15)20(27)25-17-11-12-17/h1-10,13,17,19H,11-12H2,(H,25,27)/b13-8+
InChIKeyNDBSWSJMVDPDIJ-MDWZMJQESA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.28
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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Related Compounds

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 8601135
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(trifluoromethyl)benzoate
CID 9415143
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355520
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517975
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9418321
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935540
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 9415903
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935228
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-hydroxy-2-phenylacetate
CID 9414934
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355539
(2S)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 958449
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 45353287) is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(C(F)(F)F)cc1)OC(C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is NDBSWSJMVDPDIJ-MDWZMJQESA-N. The full InChI is InChI=1S/C21H18F3NO3/c22-21(23,24)16-9-6-14(7-10-16)8-13-18(26)28-19(15-4-2-1-3-5-15)20(27)25-17-11-12-17/h1-10,13,17,19H,11-12H2,(H,25,27)/b13-8+.
What are the key properties of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 389.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 45353287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).