N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide

C22H16BrF3N4O2 — CID 73061209

About N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide

N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide (PubChem CID 73061209) has the molecular formula C22H16BrF3N4O2 and a molecular weight of 505.29 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide
• PubChem CID: 73061209
• Molecular Formula: C22H16BrF3N4O2
• Molecular Weight: 505.29 g/mol
• Exact Mass: 504.04
• IUPAC Name: N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide
• SMILES: [H]/N=C(\N)c1cc(Oc2cccc(C=CC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)c2)ccn1
• InChI: InChI=1S/C22H16BrF3N4O2/c23-18-6-5-14(11-17(18)22(24,25)26)30-20(31)7-4-13-2-1-3-15(10-13)32-16-8-9-29-19(12-16)21(27)28/h1-12H,(H3,27,28)(H,30,31)
• InChIKey: RQOYEKHQGAIEBD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 101.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.29
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide (CID 73061209) is N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide is [H]/N=C(\N)c1cc(Oc2cccc(C=CC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)c2)ccn1.

What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide?

The InChIKey is RQOYEKHQGAIEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N4O2/c23-18-6-5-14(11-17(18)22(24,25)26)30-20(31)7-4-13-2-1-3-15(10-13)32-16-8-9-29-19(12-16)21(27)28/h1-12H,(H3,27,28)(H,30,31).

What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide?

N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide has a molecular weight of 505.29 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 73061209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).