1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide

C26H18F7IN2O2 — CID 137367580

About 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide

1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide (PubChem CID 137367580) has the molecular formula C26H18F7IN2O2 and a molecular weight of 650.33 g/mol. Its IUPAC name is 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
• PubChem CID: 137367580
• Molecular Formula: C26H18F7IN2O2
• Molecular Weight: 650.33 g/mol
• Exact Mass: 650.03
• IUPAC Name: 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
• SMILES: CC1(C)C(=O)N(Cc2c(F)cccc2C(F)(F)F)c2cc(C(=O)NCc3c(F)cc(F)cc3F)cc(I)c21
• InChI: InChI=1S/C26H18F7IN2O2/c1-25(2)22-20(34)6-12(23(37)35-10-14-18(29)8-13(27)9-19(14)30)7-21(22)36(24(25)38)11-15-16(26(31,32)33)4-3-5-17(15)28/h3-9H,10-11H2,1-2H3,(H,35,37)
• InChIKey: JOVZJLXNWVHDOL-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.33
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?

The IUPAC name of 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide (CID 137367580) is 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide.

What is the SMILES notation for 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?

The canonical SMILES for 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide is CC1(C)C(=O)N(Cc2c(F)cccc2C(F)(F)F)c2cc(C(=O)NCc3c(F)cc(F)cc3F)cc(I)c21.

What is the InChIKey of 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?

The InChIKey is JOVZJLXNWVHDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F7IN2O2/c1-25(2)22-20(34)6-12(23(37)35-10-14-18(29)8-13(27)9-19(14)30)7-21(22)36(24(25)38)11-15-16(26(31,32)33)4-3-5-17(15)28/h3-9H,10-11H2,1-2H3,(H,35,37).

What are the key properties of 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?

1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide has a molecular weight of 650.33 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide is sourced from PubChem (CID 137367580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).