2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid

C28H26N2O4 — CID 118561130

IUPAC2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(-c3cc4cc(C(=O)O)ccc4o3)ccc2N2CCCCC2)cc1
InChIInChI=1S/C28H26N2O4/c1-18-5-9-22(10-6-18)29-27(31)23-16-19(7-11-24(23)30-13-3-2-4-14-30)26-17-21-15-20(28(32)33)8-12-25(21)34-26/h5-12,15-17H,2-4,13-14H2,1H3,(H,29,31)(H,32,33)
InChIKeyILYKTXZRZQXZKF-UHFFFAOYSA-N
MW454.53 g/mol
LogP6.35
Rot. Bonds5

About 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid

2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid (PubChem CID 118561130) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid
PubChem CID118561130
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(-c3cc4cc(C(=O)O)ccc4o3)ccc2N2CCCCC2)cc1
InChIInChI=1S/C28H26N2O4/c1-18-5-9-22(10-6-18)29-27(31)23-16-19(7-11-24(23)30-13-3-2-4-14-30)26-17-21-15-20(28(32)33)8-12-25(21)34-26/h5-12,15-17H,2-4,13-14H2,1H3,(H,29,31)(H,32,33)
InChIKeyILYKTXZRZQXZKF-UHFFFAOYSA-N
XLogP6.35
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]furan-2-carboxamide
CID 1320461
2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 127040271
2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 118569698
5-amino-N-(4-ethylphenyl)-2-piperidin-1-ylbenzamide
CID 118569665
2-(3,4-dichlorophenyl)-1-benzofuran-5-carboxylic acid
CID 67551372
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945169
N-cyclopropyl-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065596
N-(6-amino-3-pyridinyl)-5-methyl-2-pyrrolidin-1-ylbenzamide
CID 119516134
2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326597
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 3588490

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid (CID 118561130) is 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid is Cc1ccc(NC(=O)c2cc(-c3cc4cc(C(=O)O)ccc4o3)ccc2N2CCCCC2)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid?
The InChIKey is ILYKTXZRZQXZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-18-5-9-22(10-6-18)29-27(31)23-16-19(7-11-24(23)30-13-3-2-4-14-30)26-17-21-15-20(28(32)33)8-12-25(21)34-26/h5-12,15-17H,2-4,13-14H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid?
2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 118561130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).