N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C26H14F11IN2O4 — CID 138497292

About N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 138497292) has the molecular formula C26H14F11IN2O4 and a molecular weight of 754.29 g/mol. Its IUPAC name is N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 138497292
• Molecular Formula: C26H14F11IN2O4
• Molecular Weight: 754.29 g/mol
• Exact Mass: 753.98
• IUPAC Name: N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide
• SMILES: CN(C(=O)c1ccc2c(c1)OCO2)c1cccc(C(=O)Nc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F
• InChI: InChI=1S/C26H14F11IN2O4/c1-40(22(42)11-5-6-17-18(7-11)44-10-43-17)16-4-2-3-13(19(16)27)21(41)39-20-14(24(29,30)31)8-12(9-15(20)38)23(28,25(32,33)34)26(35,36)37/h2-9H,10H2,1H3,(H,39,41)
• InChIKey: LMKSSYSEFLREBO-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.29
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 138497292) is N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide is CN(C(=O)c1ccc2c(c1)OCO2)c1cccc(C(=O)Nc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F.

What is the InChIKey of N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is LMKSSYSEFLREBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F11IN2O4/c1-40(22(42)11-5-6-17-18(7-11)44-10-43-17)16-4-2-3-13(19(16)27)21(41)39-20-14(24(29,30)31)8-12(9-15(20)38)23(28,25(32,33)34)26(35,36)37/h2-9H,10H2,1H3,(H,39,41).

What are the key properties of N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide?

N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 754.29 g/mol, XLogP of 8.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 138497292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).