N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide

C18H12ClF3IN5O — CID 167224206

About N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide

N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide (PubChem CID 167224206) has the molecular formula C18H12ClF3IN5O and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide
• PubChem CID: 167224206
• Molecular Formula: C18H12ClF3IN5O
• Molecular Weight: 533.68 g/mol
• Exact Mass: 532.97
• IUPAC Name: N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide
• SMILES: CC(NC(=O)c1cc(I)cc(C(F)(F)F)c1)c1nccnc1-c1cnc(Cl)cn1
• InChI: InChI=1S/C18H12ClF3IN5O/c1-9(15-16(25-3-2-24-15)13-7-27-14(19)8-26-13)28-17(29)10-4-11(18(20,21)22)6-12(23)5-10/h2-9H,1H3,(H,28,29)
• InChIKey: AJWHUSWBRBHPJY-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 80.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide (CID 167224206) is N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(I)cc(C(F)(F)F)c1)c1nccnc1-c1cnc(Cl)cn1.

What is the InChIKey of N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide?

The InChIKey is AJWHUSWBRBHPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3IN5O/c1-9(15-16(25-3-2-24-15)13-7-27-14(19)8-26-13)28-17(29)10-4-11(18(20,21)22)6-12(23)5-10/h2-9H,1H3,(H,28,29).

What are the key properties of N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide?

N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide has a molecular weight of 533.68 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 167224206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).