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

C34H31FN2O4 — CID 90709996

IUPAC2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1cc(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)ccc1-c1ccccc1CO
InChIInChI=1S/C34H31FN2O4/c1-20(2)18-37-34(40)28-16-21(7-13-27(28)26-6-4-3-5-24(26)19-38)15-22-8-14-30-29(17-22)31(33(36)39)32(41-30)23-9-11-25(35)12-10-23/h3-14,16-17,20,38H,15,18-19H2,1-2H3,(H2,36,39)(H,37,40)
InChIKeyXTNHLWSDHMCHHD-UHFFFAOYSA-N
MW550.63 g/mol
LogP6.47
Rot. Bonds9

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

2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 90709996) has the molecular formula C34H31FN2O4 and a molecular weight of 550.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
PubChem CID90709996
Molecular FormulaC34H31FN2O4
Molecular Weight550.63 g/mol
Exact Mass550.23
IUPAC Name2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1cc(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)ccc1-c1ccccc1CO
InChIInChI=1S/C34H31FN2O4/c1-20(2)18-37-34(40)28-16-21(7-13-27(28)26-6-4-3-5-24(26)19-38)15-22-8-14-30-29(17-22)31(33(36)39)32(41-30)23-9-11-25(35)12-10-23/h3-14,16-17,20,38H,15,18-19H2,1-2H3,(H2,36,39)(H,37,40)
InChIKeyXTNHLWSDHMCHHD-UHFFFAOYSA-N
XLogP6.47
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91589120
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide
CID 91145313
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide
CID 91291082
5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275397
2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide
CID 58472614
2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91156050
2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91152519
5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275576
2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpropylcarbamoyl)-4-pyridin-3-ylphenyl]-1-benzofuran-3-carboxamide
CID 59275348
2-(4-fluorophenyl)-5-[2-hydroxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275349
2-[4-(chloromethyl)phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide
CID 141421775
[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate
CID 87311393

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide (CID 90709996) is 2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide is CC(C)CNC(=O)c1cc(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)ccc1-c1ccccc1CO.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
The InChIKey is XTNHLWSDHMCHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O4/c1-20(2)18-37-34(40)28-16-21(7-13-27(28)26-6-4-3-5-24(26)19-38)15-22-8-14-30-29(17-22)31(33(36)39)32(41-30)23-9-11-25(35)12-10-23/h3-14,16-17,20,38H,15,18-19H2,1-2H3,(H2,36,39)(H,37,40).
What are the key properties of 2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 550.63 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90709996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).