2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide

C34H38FN3O4 — CID 91152519

IUPAC2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1ccc(OCCN2CCCCC2)c(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)c1
InChIInChI=1S/C34H38FN3O4/c1-22(2)21-37-34(40)25-9-13-29(41-17-16-38-14-4-3-5-15-38)26(20-25)18-23-6-12-30-28(19-23)31(33(36)39)32(42-30)24-7-10-27(35)11-8-24/h6-13,19-20,22H,3-5,14-18,21H2,1-2H3,(H2,36,39)(H,37,40)
InChIKeyOSXGNDQUQOZSNE-UHFFFAOYSA-N
MW571.69 g/mol
LogP6.18
Rot. Bonds11

About 2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 91152519) has the molecular formula C34H38FN3O4 and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide
PubChem CID91152519
Molecular FormulaC34H38FN3O4
Molecular Weight571.69 g/mol
Exact Mass571.28
IUPAC Name2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1ccc(OCCN2CCCCC2)c(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)c1
InChIInChI=1S/C34H38FN3O4/c1-22(2)21-37-34(40)25-9-13-29(41-17-16-38-14-4-3-5-15-38)26(20-25)18-23-6-12-30-28(19-23)31(33(36)39)32(42-30)24-7-10-27(35)11-8-24/h6-13,19-20,22H,3-5,14-18,21H2,1-2H3,(H2,36,39)(H,37,40)
InChIKeyOSXGNDQUQOZSNE-UHFFFAOYSA-N
XLogP6.18
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91156050
2-(4-fluorophenyl)-N-methyl-5-[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 59275396
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide
CID 91291082
2-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275173
2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 90709996
3-amino-N-(2-methylpropyl)-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 82070467
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide
CID 91145313
2-(4-fluorophenyl)-5-[2-methoxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275674
2-(4-fluorophenyl)-N-methyl-5-[5-(2-methylpropylcarbamoyl)-2-(2-pyridin-2-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 59275453
2-(4-fluorophenyl)-5-[2-hydroxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275349
2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91556630
5-[4-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275720

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide (CID 91152519) is 2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide is CC(C)CNC(=O)c1ccc(OCCN2CCCCC2)c(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide?
The InChIKey is OSXGNDQUQOZSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O4/c1-22(2)21-37-34(40)25-9-13-29(41-17-16-38-14-4-3-5-15-38)26(20-25)18-23-6-12-30-28(19-23)31(33(36)39)32(42-30)24-7-10-27(35)11-8-24/h6-13,19-20,22H,3-5,14-18,21H2,1-2H3,(H2,36,39)(H,37,40).
What are the key properties of 2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 571.69 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91152519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).