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

C23H13F6N3O4 — CID 18863909

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

(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 18863909) has the molecular formula C23H13F6N3O4 and a molecular weight of 509.36 g/mol. Its IUPAC name is (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 18863909
• Molecular Formula: C23H13F6N3O4
• Molecular Weight: 509.36 g/mol
• Exact Mass: 509.08
• IUPAC Name: (E)-N-[3,5-bis(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)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H13F6N3O4/c1-12-2-4-18(19(6-12)32(34)35)20-5-3-17(36-20)7-13(11-30)21(33)31-16-9-14(22(24,25)26)8-15(10-16)23(27,28)29/h2-10H,1H3,(H,31,33)/b13-7+
• InChIKey: UPDPMIIICICLRV-NTUHNPAUSA-N
• XLogP: 6.75
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.36
LogP ≤ 5	6.75
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 (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 18863909) is (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[3,5-bis(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)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)c([N+](=O)[O-])c1.

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

The InChIKey is UPDPMIIICICLRV-NTUHNPAUSA-N. The full InChI is InChI=1S/C23H13F6N3O4/c1-12-2-4-18(19(6-12)32(34)35)20-5-3-17(36-20)7-13(11-30)21(33)31-16-9-14(22(24,25)26)8-15(10-16)23(27,28)29/h2-10H,1H3,(H,31,33)/b13-7+.

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

(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 509.36 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 18863909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).