4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide

C27H26Cl2N4O — CID 44525184

IUPAC4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(C2CCN(Cc3ccc4nc[nH]c4c3)CC2)cc1
InChIInChI=1S/C27H26Cl2N4O/c28-23-7-1-18(13-24(23)29)15-30-27(34)22-5-3-20(4-6-22)21-9-11-33(12-10-21)16-19-2-8-25-26(14-19)32-17-31-25/h1-8,13-14,17,21H,9-12,15-16H2,(H,30,34)(H,31,32)
InChIKeyVJJGJKYICUGIRM-UHFFFAOYSA-N
MW493.44 g/mol
LogP6.18
Rot. Bonds6

About 4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide

4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide (PubChem CID 44525184) has the molecular formula C27H26Cl2N4O and a molecular weight of 493.44 g/mol. Its IUPAC name is 4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide
PubChem CID44525184
Molecular FormulaC27H26Cl2N4O
Molecular Weight493.44 g/mol
Exact Mass492.15
IUPAC Name4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(C2CCN(Cc3ccc4nc[nH]c4c3)CC2)cc1
InChIInChI=1S/C27H26Cl2N4O/c28-23-7-1-18(13-24(23)29)15-30-27(34)22-5-3-20(4-6-22)21-9-11-33(12-10-21)16-19-2-8-25-26(14-19)32-17-31-25/h1-8,13-14,17,21H,9-12,15-16H2,(H,30,34)(H,31,32)
InChIKeyVJJGJKYICUGIRM-UHFFFAOYSA-N
XLogP6.18
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide?
The IUPAC name of 4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide (CID 44525184) is 4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide?
The canonical SMILES for 4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(C2CCN(Cc3ccc4nc[nH]c4c3)CC2)cc1.
What is the InChIKey of 4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide?
The InChIKey is VJJGJKYICUGIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O/c28-23-7-1-18(13-24(23)29)15-30-27(34)22-5-3-20(4-6-22)21-9-11-33(12-10-21)16-19-2-8-25-26(14-19)32-17-31-25/h1-8,13-14,17,21H,9-12,15-16H2,(H,30,34)(H,31,32).
What are the key properties of 4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide?
4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide has a molecular weight of 493.44 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl]-N-[(3,4-dichlorophenyl)methyl]benzamide is sourced from PubChem (CID 44525184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).