N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide

C39H35N5O2 — CID 44529323

IUPACN-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide
SMILESCc1cc(-c2nc3ccc(C(=O)NCc4ccccc4)cc3n2C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)ccn1
InChIInChI=1S/C39H35N5O2/c1-27-24-32(18-21-40-27)37-42-35-17-16-33(38(45)41-26-28-8-4-2-5-9-28)25-36(35)44(37)34-19-22-43(23-20-34)39(46)31-14-12-30(13-15-31)29-10-6-3-7-11-29/h2-18,21,24-25,34H,19-20,22-23,26H2,1H3,(H,41,45)
InChIKeyWZKIVYJEUVXLTI-UHFFFAOYSA-N
MW605.74 g/mol
LogP7.48
Rot. Bonds7

About N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide

N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide (PubChem CID 44529323) has the molecular formula C39H35N5O2 and a molecular weight of 605.74 g/mol. Its IUPAC name is N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide
PubChem CID44529323
Molecular FormulaC39H35N5O2
Molecular Weight605.74 g/mol
Exact Mass605.28
IUPAC NameN-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide
SMILESCc1cc(-c2nc3ccc(C(=O)NCc4ccccc4)cc3n2C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)ccn1
InChIInChI=1S/C39H35N5O2/c1-27-24-32(18-21-40-27)37-42-35-17-16-33(38(45)41-26-28-8-4-2-5-9-28)25-36(35)44(37)34-19-22-43(23-20-34)39(46)31-14-12-30(13-15-31)29-10-6-3-7-11-29/h2-18,21,24-25,34H,19-20,22-23,26H2,1H3,(H,41,45)
InChIKeyWZKIVYJEUVXLTI-UHFFFAOYSA-N
XLogP7.48
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide?
The IUPAC name of N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide (CID 44529323) is N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide is Cc1cc(-c2nc3ccc(C(=O)NCc4ccccc4)cc3n2C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)ccn1.
What is the InChIKey of N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide?
The InChIKey is WZKIVYJEUVXLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N5O2/c1-27-24-32(18-21-40-27)37-42-35-17-16-33(38(45)41-26-28-8-4-2-5-9-28)25-36(35)44(37)34-19-22-43(23-20-34)39(46)31-14-12-30(13-15-31)29-10-6-3-7-11-29/h2-18,21,24-25,34H,19-20,22-23,26H2,1H3,(H,41,45).
What are the key properties of N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide?
N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide has a molecular weight of 605.74 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-methyl-4-pyridinyl)-3-[1-(4-phenylbenzoyl)piperidin-4-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 44529323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).