(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide

C22H12F6N2O2 — CID 18863892

IUPAC(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H12F6N2O2/c23-21(24,25)15-9-16(22(26,27)28)11-17(10-15)30-20(31)14(12-29)8-18-6-7-19(32-18)13-4-2-1-3-5-13/h1-11H,(H,30,31)/b14-8+
InChIKeyRDBKOUNGXOBKIU-RIYZIHGNSA-N
MW450.34 g/mol
LogP6.53
Rot. Bonds4

About (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 18863892) has the molecular formula C22H12F6N2O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID18863892
Molecular FormulaC22H12F6N2O2
Molecular Weight450.34 g/mol
Exact Mass450.08
IUPAC Name(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H12F6N2O2/c23-21(24,25)15-9-16(22(26,27)28)11-17(10-15)30-20(31)14(12-29)8-18-6-7-19(32-18)13-4-2-1-3-5-13/h1-11H,(H,30,31)/b14-8+
InChIKeyRDBKOUNGXOBKIU-RIYZIHGNSA-N
XLogP6.53
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 56.53
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

(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863893
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1120866
(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 18863272
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863623
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 1187359
(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863333
(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863823
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 796826
2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3444673
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 18863892) is (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide is N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is RDBKOUNGXOBKIU-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H12F6N2O2/c23-21(24,25)15-9-16(22(26,27)28)11-17(10-15)30-20(31)14(12-29)8-18-6-7-19(32-18)13-4-2-1-3-5-13/h1-11H,(H,30,31)/b14-8+.
What are the key properties of (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 450.34 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 18863892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).