N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide

C28H24F2N2O3 — CID 126611358

IUPACN-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide
SMILESCc1ccc(-c2cc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc3cc(CNC=O)oc23)cc1
InChIInChI=1S/C28H24F2N2O3/c1-18-2-4-20(5-3-18)25-14-22(12-23-13-24(15-31-17-33)35-26(23)25)19-6-8-21(9-7-19)27(34)32-11-10-28(29,30)16-32/h2-9,12-14,17H,10-11,15-16H2,1H3,(H,31,33)
InChIKeyOOICEHQUSWXHRT-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.80
Rot. Bonds6

About N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide

N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide (PubChem CID 126611358) has the molecular formula C28H24F2N2O3 and a molecular weight of 474.51 g/mol. Its IUPAC name is N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide
PubChem CID126611358
Molecular FormulaC28H24F2N2O3
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC NameN-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide
SMILESCc1ccc(-c2cc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc3cc(CNC=O)oc23)cc1
InChIInChI=1S/C28H24F2N2O3/c1-18-2-4-20(5-3-18)25-14-22(12-23-13-24(15-31-17-33)35-26(23)25)19-6-8-21(9-7-19)27(34)32-11-10-28(29,30)16-32/h2-9,12-14,17H,10-11,15-16H2,1H3,(H,31,33)
InChIKeyOOICEHQUSWXHRT-UHFFFAOYSA-N
XLogP5.80
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide?
The IUPAC name of N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide (CID 126611358) is N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide.
What is the SMILES notation for N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide?
The canonical SMILES for N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide is Cc1ccc(-c2cc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc3cc(CNC=O)oc23)cc1.
What is the InChIKey of N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide?
The InChIKey is OOICEHQUSWXHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O3/c1-18-2-4-20(5-3-18)25-14-22(12-23-13-24(15-31-17-33)35-26(23)25)19-6-8-21(9-7-19)27(34)32-11-10-28(29,30)16-32/h2-9,12-14,17H,10-11,15-16H2,1H3,(H,31,33).
What are the key properties of N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide?
N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide has a molecular weight of 474.51 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide is sourced from PubChem (CID 126611358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).