N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

C26H19ClF3IN2O3 — CID 4163874

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 4163874) has the molecular formula C26H19ClF3IN2O3 and a molecular weight of 626.80 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 4163874
• Molecular Formula: C26H19ClF3IN2O3
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.01
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
• SMILES: COc1cc(C=C(C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(I)c1OCc1ccccc1C
• InChI: InChI=1S/C26H19ClF3IN2O3/c1-15-5-3-4-6-17(15)14-36-24-21(31)10-16(11-23(24)35-2)9-18(13-32)25(34)33-22-12-19(26(28,29)30)7-8-20(22)27/h3-12H,14H2,1-2H3,(H,33,34)
• InChIKey: NSPPVBCRDSCQHD-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	7.41
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 4163874) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(I)c1OCc1ccccc1C.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

The InChIKey is NSPPVBCRDSCQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3IN2O3/c1-15-5-3-4-6-17(15)14-36-24-21(31)10-16(11-23(24)35-2)9-18(13-32)25(34)33-22-12-19(26(28,29)30)7-8-20(22)27/h3-12H,14H2,1-2H3,(H,33,34).

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 626.80 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 4163874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).