N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide

C21H17F3N2O3S — CID 4869481

IUPACN-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(CN(Cc1ccco1)C(=O)C=Cc1cccs1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17F3N2O3S/c22-21(23,24)17-7-1-2-8-18(17)25-19(27)14-26(13-15-5-3-11-29-15)20(28)10-9-16-6-4-12-30-16/h1-12H,13-14H2,(H,25,27)
InChIKeyPRMSDNIRIGOBGY-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.04
Rot. Bonds7

About N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide

N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 4869481) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID4869481
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC NameN-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(CN(Cc1ccco1)C(=O)C=Cc1cccs1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17F3N2O3S/c22-21(23,24)17-7-1-2-8-18(17)25-19(27)14-26(13-15-5-3-11-29-15)20(28)10-9-16-6-4-12-30-16/h1-12H,13-14H2,(H,25,27)
InChIKeyPRMSDNIRIGOBGY-UHFFFAOYSA-N
XLogP5.04
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.04
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

N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,2-diphenylacetamide
CID 4820624
3-cyano-N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 4820634
3-(2,3-dichlorophenyl)-N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
CID 43077652
N,N-bis(furan-2-ylmethyl)thiophene-2-carboxamide
CID 52548112
(E)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26356752
(E)-N-ethyl-3-(5-methylfuran-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 26356579
N-(furan-2-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6234508
(E)-N-(2-anilino-2-oxoethyl)-3-(5-bromo-2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 24518032
1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17371088
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
(E)-N-(furan-2-ylmethyl)-N-[(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 86266511
(E)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 9080643

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide (CID 4869481) is N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide is O=C(CN(Cc1ccco1)C(=O)C=Cc1cccs1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is PRMSDNIRIGOBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c22-21(23,24)17-7-1-2-8-18(17)25-19(27)14-26(13-15-5-3-11-29-15)20(28)10-9-16-6-4-12-30-16/h1-12H,13-14H2,(H,25,27).
What are the key properties of N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide?
N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 434.44 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 4869481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).