(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide

C24H13ClF3N3O2 — CID 6197597

About (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide

(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide (PubChem CID 6197597) has the molecular formula C24H13ClF3N3O2 and a molecular weight of 467.83 g/mol. Its IUPAC name is (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
• PubChem CID: 6197597
• Molecular Formula: C24H13ClF3N3O2
• Molecular Weight: 467.83 g/mol
• Exact Mass: 467.06
• IUPAC Name: (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
• SMILES: N#C/C(=C\c1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H13ClF3N3O2/c25-20-8-7-17(12-19(20)24(26,27)28)30-23(32)16(13-29)10-14-6-9-21-18(11-14)22(33-31-21)15-4-2-1-3-5-15/h1-12H,(H,30,32)/b16-10+
• InChIKey: RBECUMMHCBEDLC-MHWRWJLKSA-N
• XLogP: 6.71
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.83
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide (CID 6197597) is (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide is N#C/C(=C\c1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?

The InChIKey is RBECUMMHCBEDLC-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H13ClF3N3O2/c25-20-8-7-17(12-19(20)24(26,27)28)30-23(32)16(13-29)10-14-6-9-21-18(11-14)22(33-31-21)15-4-2-1-3-5-15/h1-12H,(H,30,32)/b16-10+.

What are the key properties of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?

(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide has a molecular weight of 467.83 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 6197597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).