2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C30H28F5N3O3 — CID 134226020

About 2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 134226020) has the molecular formula C30H28F5N3O3 and a molecular weight of 573.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 134226020
• Molecular Formula: C30H28F5N3O3
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.21
• IUPAC Name: 2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCCF)c(-c3cccc(C(=O)NC(C)(C)C(F)(F)F)c3)cc12
• InChI: InChI=1S/C30H28F5N3O3/c1-29(2,30(33,34)35)38-27(39)19-7-4-6-18(14-19)21-15-22-24(16-23(21)37-13-5-12-31)41-26(25(22)28(40)36-3)17-8-10-20(32)11-9-17/h4,6-11,14-16,37H,5,12-13H2,1-3H3,(H,36,40)(H,38,39)
• InChIKey: QQMXGWIQDDTFGK-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 83.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 134226020) is 2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCCF)c(-c3cccc(C(=O)NC(C)(C)C(F)(F)F)c3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is QQMXGWIQDDTFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5N3O3/c1-29(2,30(33,34)35)38-27(39)19-7-4-6-18(14-19)21-15-22-24(16-23(21)37-13-5-12-31)41-26(25(22)28(40)36-3)17-8-10-20(32)11-9-17/h4,6-11,14-16,37H,5,12-13H2,1-3H3,(H,36,40)(H,38,39).

What are the key properties of 2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 573.56 g/mol, XLogP of 7.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134226020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).