(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide

C22H11ClF6N2O2 — CID 18863893

About (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide

(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide (PubChem CID 18863893) has the molecular formula C22H11ClF6N2O2 and a molecular weight of 484.78 g/mol. Its IUPAC name is (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
• PubChem CID: 18863893
• Molecular Formula: C22H11ClF6N2O2
• Molecular Weight: 484.78 g/mol
• Exact Mass: 484.04
• IUPAC Name: (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H11ClF6N2O2/c23-18-4-2-1-3-17(18)19-6-5-16(33-19)7-12(11-30)20(32)31-15-9-13(21(24,25)26)8-14(10-15)22(27,28)29/h1-10H,(H,31,32)/b12-7+
• InChIKey: FTBSHNUUANOUBR-KPKJPENVSA-N
• XLogP: 7.18
• TPSA: 66.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.78
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide?

The IUPAC name of (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide (CID 18863893) is (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(-c2ccccc2Cl)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]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide?

The InChIKey is FTBSHNUUANOUBR-KPKJPENVSA-N. The full InChI is InChI=1S/C22H11ClF6N2O2/c23-18-4-2-1-3-17(18)19-6-5-16(33-19)7-12(11-30)20(32)31-15-9-13(21(24,25)26)8-14(10-15)22(27,28)29/h1-10H,(H,31,32)/b12-7+.

What are the key properties of (E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide?

(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 484.78 g/mol, XLogP of 7.18, 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]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 18863893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).