3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide

C25H28ClFN2O2 — CID 19064700

IUPAC3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide
SMILESCCCC(C)N1CCC(c2coc3ccc(NC(=O)c4cc(F)cc(Cl)c4)cc23)CC1
InChIInChI=1S/C25H28ClFN2O2/c1-3-4-16(2)29-9-7-17(8-10-29)23-15-31-24-6-5-21(14-22(23)24)28-25(30)18-11-19(26)13-20(27)12-18/h5-6,11-17H,3-4,7-10H2,1-2H3,(H,28,30)
InChIKeyFVIMPXUNRNBIIK-UHFFFAOYSA-N
MW442.96 g/mol
LogP6.85
Rot. Bonds6

About 3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide

3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide (PubChem CID 19064700) has the molecular formula C25H28ClFN2O2 and a molecular weight of 442.96 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide
PubChem CID19064700
Molecular FormulaC25H28ClFN2O2
Molecular Weight442.96 g/mol
Exact Mass442.18
IUPAC Name3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide
SMILESCCCC(C)N1CCC(c2coc3ccc(NC(=O)c4cc(F)cc(Cl)c4)cc23)CC1
InChIInChI=1S/C25H28ClFN2O2/c1-3-4-16(2)29-9-7-17(8-10-29)23-15-31-24-6-5-21(14-22(23)24)28-25(30)18-11-19(26)13-20(27)12-18/h5-6,11-17H,3-4,7-10H2,1-2H3,(H,28,30)
InChIKeyFVIMPXUNRNBIIK-UHFFFAOYSA-N
XLogP6.85
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide?
The IUPAC name of 3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide (CID 19064700) is 3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide.
What is the SMILES notation for 3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide?
The canonical SMILES for 3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide is CCCC(C)N1CCC(c2coc3ccc(NC(=O)c4cc(F)cc(Cl)c4)cc23)CC1.
What is the InChIKey of 3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide?
The InChIKey is FVIMPXUNRNBIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O2/c1-3-4-16(2)29-9-7-17(8-10-29)23-15-31-24-6-5-21(14-22(23)24)28-25(30)18-11-19(26)13-20(27)12-18/h5-6,11-17H,3-4,7-10H2,1-2H3,(H,28,30).
What are the key properties of 3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide?
3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide has a molecular weight of 442.96 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide is sourced from PubChem (CID 19064700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).