N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide

C22H13ClF3N3O4 — CID 4710451

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 4710451) has the molecular formula C22H13ClF3N3O4 and a molecular weight of 475.81 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 4710451
• Molecular Formula: C22H13ClF3N3O4
• Molecular Weight: 475.81 g/mol
• Exact Mass: 475.05
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H13ClF3N3O4/c1-12-2-5-16(19(8-12)29(31)32)20-7-4-15(33-20)9-13(11-27)21(30)28-14-3-6-18(23)17(10-14)22(24,25)26/h2-10H,1H3,(H,28,30)
• InChIKey: MTBAZDSDECMXJD-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.81
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 4710451) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is MTBAZDSDECMXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N3O4/c1-12-2-5-16(19(8-12)29(31)32)20-7-4-15(33-20)9-13(11-27)21(30)28-14-3-6-18(23)17(10-14)22(24,25)26/h2-10H,1H3,(H,28,30).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 475.81 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4710451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).