methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate

C15H16F3NO3 — CID 146099713

IUPACmethyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)CC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-22-14(21)8-5-9-19-13(20)10-12(15(16,17)18)11-6-3-2-4-7-11/h2-8,12H,9-10H2,1H3,(H,19,20)/b8-5+
InChIKeyIWESAIHNZMBHCB-VMPITWQZSA-N
MW315.29 g/mol
LogP2.57
Rot. Bonds6

About methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate

methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate (PubChem CID 146099713) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate
PubChem CID146099713
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Namemethyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)CC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-22-14(21)8-5-9-19-13(20)10-12(15(16,17)18)11-6-3-2-4-7-11/h2-8,12H,9-10H2,1H3,(H,19,20)/b8-5+
InChIKeyIWESAIHNZMBHCB-VMPITWQZSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.57
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

(3R)-N-[3-(dimethylamino)-3-oxopropyl]-4,4,4-trifluoro-3-phenylbutanamide
CID 95273109
4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide
CID 109380932
methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate
CID 154876872
(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693330
N-(1-amino-2-methylpropan-2-yl)-4,4,4-trifluoro-3-phenylbutanamide
CID 119523136
4-methyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]pentanoic acid
CID 119188017
N-[2-(ethylaminomethyl)phenyl]-4,4,4-trifluoro-3-phenylbutanamide;hydrochloride
CID 119439753
methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate
CID 146100035
N-(1-amino-2,3-dimethylbutan-2-yl)-4,4,4-trifluoro-3-phenylbutanamide;hydrochloride
CID 119607171
methyl (E)-4-[[2-(2-oxo-1-pyridinyl)acetyl]amino]but-2-enoate
CID 118667816
(3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide
CID 95569006
2-cyclopropyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 75472228

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate (CID 146099713) is methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)CC(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate?
The InChIKey is IWESAIHNZMBHCB-VMPITWQZSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-22-14(21)8-5-9-19-13(20)10-12(15(16,17)18)11-6-3-2-4-7-11/h2-8,12H,9-10H2,1H3,(H,19,20)/b8-5+.
What are the key properties of methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate?
methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate has a molecular weight of 315.29 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate is sourced from PubChem (CID 146099713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).