N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide

C35H34FN3O3 — CID 142713770

IUPACN-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide
SMILESCC(=O)Nc1cccc(C2CCN(C(C)CNC(=O)c3cc4cc(-c5ccc(F)cc5)c5ccccc5c4o3)CC2)c1
InChIInChI=1S/C35H34FN3O3/c1-22(39-16-14-24(15-17-39)26-6-5-7-29(18-26)38-23(2)40)21-37-35(41)33-20-27-19-32(25-10-12-28(36)13-11-25)30-8-3-4-9-31(30)34(27)42-33/h3-13,18-20,22,24H,14-17,21H2,1-2H3,(H,37,41)(H,38,40)
InChIKeyCOKZIAYLLGRYDY-UHFFFAOYSA-N
MW563.67 g/mol
LogP7.35
Rot. Bonds7

About N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide

N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide (PubChem CID 142713770) has the molecular formula C35H34FN3O3 and a molecular weight of 563.67 g/mol. Its IUPAC name is N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide
PubChem CID142713770
Molecular FormulaC35H34FN3O3
Molecular Weight563.67 g/mol
Exact Mass563.26
IUPAC NameN-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide
SMILESCC(=O)Nc1cccc(C2CCN(C(C)CNC(=O)c3cc4cc(-c5ccc(F)cc5)c5ccccc5c4o3)CC2)c1
InChIInChI=1S/C35H34FN3O3/c1-22(39-16-14-24(15-17-39)26-6-5-7-29(18-26)38-23(2)40)21-37-35(41)33-20-27-19-32(25-10-12-28(36)13-11-25)30-8-3-4-9-31(30)34(27)42-33/h3-13,18-20,22,24H,14-17,21H2,1-2H3,(H,37,41)(H,38,40)
InChIKeyCOKZIAYLLGRYDY-UHFFFAOYSA-N
XLogP7.35
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide?
The IUPAC name of N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide (CID 142713770) is N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide is CC(=O)Nc1cccc(C2CCN(C(C)CNC(=O)c3cc4cc(-c5ccc(F)cc5)c5ccccc5c4o3)CC2)c1.
What is the InChIKey of N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide?
The InChIKey is COKZIAYLLGRYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O3/c1-22(39-16-14-24(15-17-39)26-6-5-7-29(18-26)38-23(2)40)21-37-35(41)33-20-27-19-32(25-10-12-28(36)13-11-25)30-8-3-4-9-31(30)34(27)42-33/h3-13,18-20,22,24H,14-17,21H2,1-2H3,(H,37,41)(H,38,40).
What are the key properties of N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide?
N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide has a molecular weight of 563.67 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide is sourced from PubChem (CID 142713770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).