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

C22H12F3N3O2 — CID 18863823

IUPAC(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C22H12F3N3O2/c23-22(24,25)17-6-3-5-14(10-17)20-9-8-18(30-20)11-16(13-27)21(29)28-19-7-2-1-4-15(19)12-26/h1-11H,(H,28,29)/b16-11+
InChIKeyNTODCESFNLEUKD-LFIBNONCSA-N
MW407.35 g/mol
LogP5.38
Rot. Bonds4

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

(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (PubChem CID 18863823) has the molecular formula C22H12F3N3O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
PubChem CID18863823
Molecular FormulaC22H12F3N3O2
Molecular Weight407.35 g/mol
Exact Mass407.09
IUPAC Name(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C22H12F3N3O2/c23-22(24,25)17-6-3-5-14(10-17)20-9-8-18(30-20)11-16(13-27)21(29)28-19-7-2-1-4-15(19)12-26/h1-11H,(H,28,29)/b16-11+
InChIKeyNTODCESFNLEUKD-LFIBNONCSA-N
XLogP5.38
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 6197018
N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 4710476
(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863333
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 18863852
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
2-cyano-N-(2-phenylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 1178610
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863892
(Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 126227435
(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863676
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1120866
(Z)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124652231
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863733

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (CID 18863823) is (E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of (E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The InChIKey is NTODCESFNLEUKD-LFIBNONCSA-N. The full InChI is InChI=1S/C22H12F3N3O2/c23-22(24,25)17-6-3-5-14(10-17)20-9-8-18(30-20)11-16(13-27)21(29)28-19-7-2-1-4-15(19)12-26/h1-11H,(H,28,29)/b16-11+.
What are the key properties of (E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide has a molecular weight of 407.35 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 18863823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).