methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate

C19H16F3NO3S — CID 75927189

IUPACmethyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate
SMILESCOC(=O)C(NC(=O)C=Cc1ccc(SC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H16F3NO3S/c1-26-18(25)17(14-5-3-2-4-6-14)23-16(24)12-9-13-7-10-15(11-8-13)27-19(20,21)22/h2-12,17H,1H3,(H,23,24)
InChIKeyHOWXKJAONGAIGZ-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.34
Rot. Bonds6

About methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate

methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate (PubChem CID 75927189) has the molecular formula C19H16F3NO3S and a molecular weight of 395.40 g/mol. Its IUPAC name is methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate
PubChem CID75927189
Molecular FormulaC19H16F3NO3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Namemethyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate
SMILESCOC(=O)C(NC(=O)C=Cc1ccc(SC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H16F3NO3S/c1-26-18(25)17(14-5-3-2-4-6-14)23-16(24)12-9-13-7-10-15(11-8-13)27-19(20,21)22/h2-12,17H,1H3,(H,23,24)
InChIKeyHOWXKJAONGAIGZ-UHFFFAOYSA-N
XLogP4.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate
CID 103598227
methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 50992692
diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate
CID 41190946
(Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 2218313
2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide
CID 134012371
methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
CID 76878914
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
CID 60796385
N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 55881981
tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate
CID 80997776
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16587985
(E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026389

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate?
The IUPAC name of methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate (CID 75927189) is methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate.
What is the SMILES notation for methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate?
The canonical SMILES for methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate is COC(=O)C(NC(=O)C=Cc1ccc(SC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate?
The InChIKey is HOWXKJAONGAIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3S/c1-26-18(25)17(14-5-3-2-4-6-14)23-16(24)12-9-13-7-10-15(11-8-13)27-19(20,21)22/h2-12,17H,1H3,(H,23,24).
What are the key properties of methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate?
methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate has a molecular weight of 395.40 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate is sourced from PubChem (CID 75927189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).