2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide

C23H17F3N2O2 — CID 1178610

IUPAC2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)NCCc1ccccc1
InChIInChI=1S/C23H17F3N2O2/c24-23(25,26)19-8-4-7-17(13-19)21-10-9-20(30-21)14-18(15-27)22(29)28-12-11-16-5-2-1-3-6-16/h1-10,13-14H,11-12H2,(H,28,29)
InChIKeyMLTRRBOUJNTJRD-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.23
Rot. Bonds6

About 2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide

2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (PubChem CID 1178610) has the molecular formula C23H17F3N2O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
PubChem CID1178610
Molecular FormulaC23H17F3N2O2
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)NCCc1ccccc1
InChIInChI=1S/C23H17F3N2O2/c24-23(25,26)19-8-4-7-17(13-19)21-10-9-20(30-21)14-18(15-27)22(29)28-12-11-16-5-2-1-3-6-16/h1-10,13-14H,11-12H2,(H,28,29)
InChIKeyMLTRRBOUJNTJRD-UHFFFAOYSA-N
XLogP5.23
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 126227435
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 5191792
(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863823
(Z)-N-benzyl-2-cyano-3-[5-(3-fluorophenyl)furan-2-yl]prop-2-enamide
CID 126023538
(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183908
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863892
(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863333
(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide
CID 700338
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 1178608
2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 1189790
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 4710476

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (CID 1178610) is 2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is N#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The InChIKey is MLTRRBOUJNTJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2/c24-23(25,26)19-8-4-7-17(13-19)21-10-9-20(30-21)14-18(15-27)22(29)28-12-11-16-5-2-1-3-6-16/h1-10,13-14H,11-12H2,(H,28,29).
What are the key properties of 2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide has a molecular weight of 410.40 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 1178610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).