N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide

C25H20ClFN2O3 — CID 16817730

IUPACN-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide
SMILESO=C(CCCc1ccccc1)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12
InChIInChI=1S/C25H20ClFN2O3/c26-19-15-17(13-14-20(19)27)28-25(31)24-23(18-10-4-5-11-21(18)32-24)29-22(30)12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,13-15H,6,9,12H2,(H,28,31)(H,29,30)
InChIKeyFFHGNGZUPGTFDT-UHFFFAOYSA-N
MW450.90 g/mol
LogP6.44
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide

N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide (PubChem CID 16817730) has the molecular formula C25H20ClFN2O3 and a molecular weight of 450.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide
PubChem CID16817730
Molecular FormulaC25H20ClFN2O3
Molecular Weight450.90 g/mol
Exact Mass450.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide
SMILESO=C(CCCc1ccccc1)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12
InChIInChI=1S/C25H20ClFN2O3/c26-19-15-17(13-14-20(19)27)28-25(31)24-23(18-10-4-5-11-21(18)32-24)29-22(30)12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,13-15H,6,9,12H2,(H,28,31)(H,29,30)
InChIKeyFFHGNGZUPGTFDT-UHFFFAOYSA-N
XLogP6.44
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide (CID 16817730) is N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide is O=C(CCCc1ccccc1)Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)oc2ccccc12.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide?
The InChIKey is FFHGNGZUPGTFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3/c26-19-15-17(13-14-20(19)27)28-25(31)24-23(18-10-4-5-11-21(18)32-24)29-22(30)12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,13-15H,6,9,12H2,(H,28,31)(H,29,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide has a molecular weight of 450.90 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(4-phenylbutanoylamino)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16817730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).