N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide

C28H18F4N2O2 — CID 59193853

IUPACN-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
SMILESO=C(Nc1ccc(F)nc1)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C28H18F4N2O2/c29-26-11-10-21(16-33-26)34-27(35)19-6-2-5-18(14-19)23-8-3-9-25-24(23)15-22(36-25)13-17-4-1-7-20(12-17)28(30,31)32/h1-12,14-16H,13H2,(H,34,35)
InChIKeyLUBOZHHPZPHBDC-UHFFFAOYSA-N
MW490.46 g/mol
LogP7.50
Rot. Bonds5

About N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide

N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide (PubChem CID 59193853) has the molecular formula C28H18F4N2O2 and a molecular weight of 490.46 g/mol. Its IUPAC name is N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide.

Molecular Properties

Compound NameN-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
PubChem CID59193853
Molecular FormulaC28H18F4N2O2
Molecular Weight490.46 g/mol
Exact Mass490.13
IUPAC NameN-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
SMILESO=C(Nc1ccc(F)nc1)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C28H18F4N2O2/c29-26-11-10-21(16-33-26)34-27(35)19-6-2-5-18(14-19)23-8-3-9-25-24(23)15-22(36-25)13-17-4-1-7-20(12-17)28(30,31)32/h1-12,14-16H,13H2,(H,34,35)
InChIKeyLUBOZHHPZPHBDC-UHFFFAOYSA-N
XLogP7.50
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide?
The IUPAC name of N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide (CID 59193853) is N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide.
What is the SMILES notation for N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide?
The canonical SMILES for N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide is O=C(Nc1ccc(F)nc1)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide?
The InChIKey is LUBOZHHPZPHBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F4N2O2/c29-26-11-10-21(16-33-26)34-27(35)19-6-2-5-18(14-19)23-8-3-9-25-24(23)15-22(36-25)13-17-4-1-7-20(12-17)28(30,31)32/h1-12,14-16H,13H2,(H,34,35).
What are the key properties of N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide?
N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide has a molecular weight of 490.46 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-pyridinyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide is sourced from PubChem (CID 59193853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).