2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide

C26H25Cl2N3O3 — CID 87915972

IUPAC2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide
SMILESO=C(NO)c1ccc(-c2cc(CN3CCCCC3)cc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C26H25Cl2N3O3/c27-21-8-9-23(24(28)15-21)26(33)29-22-13-17(16-31-10-2-1-3-11-31)12-20(14-22)18-4-6-19(7-5-18)25(32)30-34/h4-9,12-15,34H,1-3,10-11,16H2,(H,29,33)(H,30,32)
InChIKeyVBHXUFQRQJKQTD-UHFFFAOYSA-N
MW498.41 g/mol
LogP6.02
Rot. Bonds6

About 2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide

2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide (PubChem CID 87915972) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide
PubChem CID87915972
Molecular FormulaC26H25Cl2N3O3
Molecular Weight498.41 g/mol
Exact Mass497.13
IUPAC Name2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide
SMILESO=C(NO)c1ccc(-c2cc(CN3CCCCC3)cc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C26H25Cl2N3O3/c27-21-8-9-23(24(28)15-21)26(33)29-22-13-17(16-31-10-2-1-3-11-31)12-20(14-22)18-4-6-19(7-5-18)25(32)30-34/h4-9,12-15,34H,1-3,10-11,16H2,(H,29,33)(H,30,32)
InChIKeyVBHXUFQRQJKQTD-UHFFFAOYSA-N
XLogP6.02
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide (CID 87915972) is 2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide is O=C(NO)c1ccc(-c2cc(CN3CCCCC3)cc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1.
What is the InChIKey of 2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide?
The InChIKey is VBHXUFQRQJKQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3/c27-21-8-9-23(24(28)15-21)26(33)29-22-13-17(16-31-10-2-1-3-11-31)12-20(14-22)18-4-6-19(7-5-18)25(32)30-34/h4-9,12-15,34H,1-3,10-11,16H2,(H,29,33)(H,30,32).
What are the key properties of 2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide?
2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide has a molecular weight of 498.41 g/mol, XLogP of 6.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-[4-(hydroxycarbamoyl)phenyl]-5-(piperidin-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 87915972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).