2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide

C27H25F4N3O3S — CID 144977477

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide (PubChem CID 144977477) has the molecular formula C27H25F4N3O3S and a molecular weight of 547.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide
• PubChem CID: 144977477
• Molecular Formula: C27H25F4N3O3S
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.16
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(C3=CCCC(C(=O)NCC(F)(F)F)=C3)cc12
• InChI: InChI=1S/C27H25F4N3O3S/c1-32-26(36)23-20-12-19(16-5-4-6-17(11-16)25(35)33-14-27(29,30)31)21(34(2)38-3)13-22(20)37-24(23)15-7-9-18(28)10-8-15/h5,7-13H,4,6,14H2,1-3H3,(H,32,36)(H,33,35)
• InChIKey: JHJSURNXAGBEJA-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide (CID 144977477) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(C3=CCCC(C(=O)NCC(F)(F)F)=C3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide?

The InChIKey is JHJSURNXAGBEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O3S/c1-32-26(36)23-20-12-19(16-5-4-6-17(11-16)25(35)33-14-27(29,30)31)21(34(2)38-3)13-22(20)37-24(23)15-7-9-18(28)10-8-15/h5,7-13H,4,6,14H2,1-3H3,(H,32,36)(H,33,35).

What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide has a molecular weight of 547.57 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-5-[5-(2,2,2-trifluoroethylcarbamoyl)cyclohexa-1,5-dien-1-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144977477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).