1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid

C35H32N4O4 — CID 71216220

IUPAC1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)CCc3ccccc3NC(=O)c3cccnc3)cc1)n2C1CCCCC1
InChIInChI=1S/C35H32N4O4/c40-32(19-17-23-7-4-5-11-29(23)38-34(41)27-8-6-20-36-22-27)24-12-14-25(15-13-24)33-37-30-21-26(35(42)43)16-18-31(30)39(33)28-9-2-1-3-10-28/h4-8,11-16,18,20-22,28H,1-3,9-10,17,19H2,(H,38,41)(H,42,43)
InChIKeyKENRTXRQUPSMPO-UHFFFAOYSA-N
MW572.67 g/mol
LogP7.37
Rot. Bonds9

About 1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 71216220) has the molecular formula C35H32N4O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID71216220
Molecular FormulaC35H32N4O4
Molecular Weight572.67 g/mol
Exact Mass572.24
IUPAC Name1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)CCc3ccccc3NC(=O)c3cccnc3)cc1)n2C1CCCCC1
InChIInChI=1S/C35H32N4O4/c40-32(19-17-23-7-4-5-11-29(23)38-34(41)27-8-6-20-36-22-27)24-12-14-25(15-13-24)33-37-30-21-26(35(42)43)16-18-31(30)39(33)28-9-2-1-3-10-28/h4-8,11-16,18,20-22,28H,1-3,9-10,17,19H2,(H,38,41)(H,42,43)
InChIKeyKENRTXRQUPSMPO-UHFFFAOYSA-N
XLogP7.37
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid (CID 71216220) is 1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)CCc3ccccc3NC(=O)c3cccnc3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is KENRTXRQUPSMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4/c40-32(19-17-23-7-4-5-11-29(23)38-34(41)27-8-6-20-36-22-27)24-12-14-25(15-13-24)33-37-30-21-26(35(42)43)16-18-31(30)39(33)28-9-2-1-3-10-28/h4-8,11-16,18,20-22,28H,1-3,9-10,17,19H2,(H,38,41)(H,42,43).
What are the key properties of 1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 572.67 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[3-[2-(pyridine-3-carbonylamino)phenyl]propanoyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 71216220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).