methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate

C19H16F3NO3 — CID 138392438

IUPACmethyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate
SMILESCOC(=O)/C=C(/Cc1cc(F)c(F)cc1F)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H16F3NO3/c1-26-19(25)10-14(8-13-9-16(21)17(22)11-15(13)20)23-18(24)7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,23,24)/b14-10-
InChIKeyCINQWPALGVSXCF-UVTDQMKNSA-N
MW363.34 g/mol
LogP3.06
Rot. Bonds6

About methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate

methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate (PubChem CID 138392438) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate
PubChem CID138392438
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Namemethyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate
SMILESCOC(=O)/C=C(/Cc1cc(F)c(F)cc1F)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H16F3NO3/c1-26-19(25)10-14(8-13-9-16(21)17(22)11-15(13)20)23-18(24)7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,23,24)/b14-10-
InChIKeyCINQWPALGVSXCF-UVTDQMKNSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[(4-fluorobenzoyl)amino]-2-butenoate
CID 5333136
ethyl 5-benzyl-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 70684577
ethyl 2-methyl-5-[(4-methylphenyl)methyl]-6-oxo-1H-pyridine-3-carboxylate
CID 70690900
ethyl 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70688817
methyl 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70690901
6-isobutyl-4-methoxy-3-phenyl-1H-pyridin-2-one
CID 127041113
(Z)-methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 46836578
ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 44471657
ethyl 6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 102051906
Methyl 2-(benzoylamino)-3-(2-fluorophenyl)acrylate
CID 2179674
Methyl (2Z)-3-(4-fluorophenyl)-2-(phenylformamido)prop-2-enoate
CID 2282546
ethyl (2Z)-3-(4-fluorophenyl)-2-[(phenylcarbonyl)amino]prop-2-enoate
CID 2282564

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate?
The IUPAC name of methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate (CID 138392438) is methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate?
The canonical SMILES for methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate is COC(=O)/C=C(/Cc1cc(F)c(F)cc1F)NC(=O)Cc1ccccc1.
What is the InChIKey of methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate?
The InChIKey is CINQWPALGVSXCF-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-26-19(25)10-14(8-13-9-16(21)17(22)11-15(13)20)23-18(24)7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,23,24)/b14-10-.
What are the key properties of methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate?
methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate has a molecular weight of 363.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(2-phenylacetyl)amino]-4-(2,4,5-trifluorophenyl)but-2-enoate is sourced from PubChem (CID 138392438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).