N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide

C28H27F5INO — CID 162553639

About N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide

N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide (PubChem CID 162553639) has the molecular formula C28H27F5INO and a molecular weight of 615.42 g/mol. Its IUPAC name is N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
• PubChem CID: 162553639
• Molecular Formula: C28H27F5INO
• Molecular Weight: 615.42 g/mol
• Exact Mass: 615.11
• IUPAC Name: N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)I)c1
• InChI: InChI=1S/C28H27F5INO/c1-25(2,3)18-24(36)35-26(17-19-9-5-4-6-10-19,20-11-7-13-22(15-20)27(29,30)31)21-12-8-14-23(16-21)28(32,33)34/h4-16H,17-18H2,1-3H3,(H,35,36)
• InChIKey: ALSHKXBJQRCQML-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.42
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide (CID 162553639) is N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)I)c1.

What is the InChIKey of N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide?

The InChIKey is ALSHKXBJQRCQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5INO/c1-25(2,3)18-24(36)35-26(17-19-9-5-4-6-10-19,20-11-7-13-22(15-20)27(29,30)31)21-12-8-14-23(16-21)28(32,33)34/h4-16H,17-18H2,1-3H3,(H,35,36).

What are the key properties of N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide?

N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide has a molecular weight of 615.42 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 162553639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).