N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C22H19F3IN3O4 — CID 20662916

About N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 20662916) has the molecular formula C22H19F3IN3O4 and a molecular weight of 573.31 g/mol. Its IUPAC name is N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 20662916
• Molecular Formula: C22H19F3IN3O4
• Molecular Weight: 573.31 g/mol
• Exact Mass: 573.04
• IUPAC Name: N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: CC(=O)c1cc(I)c2c(c1)C(NC(=O)c1cccc(C3(C(F)(F)F)N=N3)c1)C(O)C(C)(C)O2
• InChI: InChI=1S/C22H19F3IN3O4/c1-10(30)12-8-14-16(18(31)20(2,3)33-17(14)15(26)9-12)27-19(32)11-5-4-6-13(7-11)21(28-29-21)22(23,24)25/h4-9,16,18,31H,1-3H3,(H,27,32)
• InChIKey: NXIPTIIROZHFFT-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.31
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 20662916) is N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CC(=O)c1cc(I)c2c(c1)C(NC(=O)c1cccc(C3(C(F)(F)F)N=N3)c1)C(O)C(C)(C)O2.

What is the InChIKey of N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is NXIPTIIROZHFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3IN3O4/c1-10(30)12-8-14-16(18(31)20(2,3)33-17(14)15(26)9-12)27-19(32)11-5-4-6-13(7-11)21(28-29-21)22(23,24)25/h4-9,16,18,31H,1-3H3,(H,27,32).

What are the key properties of N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 573.31 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 20662916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).