2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole

C31H28N8 — CID 11409661

IUPAC2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole
SMILESc1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CN3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1
InChIInChI=1S/C31H28N8/c1-2-6-22(7-3-1)26-18-25(31-35-37-38-36-31)19-32-29(26)23-12-10-21(11-13-23)20-39-16-14-24(15-17-39)30-33-27-8-4-5-9-28(27)34-30/h1-13,18-19,24H,14-17,20H2,(H,33,34)(H,35,36,37,38)
InChIKeyHYOQFFBLOLYSDU-UHFFFAOYSA-N
MW512.62 g/mol
LogP5.85
Rot. Bonds6

About 2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole

2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole (PubChem CID 11409661) has the molecular formula C31H28N8 and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole
PubChem CID11409661
Molecular FormulaC31H28N8
Molecular Weight512.62 g/mol
Exact Mass512.24
IUPAC Name2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole
SMILESc1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CN3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1
InChIInChI=1S/C31H28N8/c1-2-6-22(7-3-1)26-18-25(31-35-37-38-36-31)19-32-29(26)23-12-10-21(11-13-23)20-39-16-14-24(15-17-39)30-33-27-8-4-5-9-28(27)34-30/h1-13,18-19,24H,14-17,20H2,(H,33,34)(H,35,36,37,38)
InChIKeyHYOQFFBLOLYSDU-UHFFFAOYSA-N
XLogP5.85
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole (CID 11409661) is 2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole is c1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CN3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1.
What is the InChIKey of 2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole?
The InChIKey is HYOQFFBLOLYSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8/c1-2-6-22(7-3-1)26-18-25(31-35-37-38-36-31)19-32-29(26)23-12-10-21(11-13-23)20-39-16-14-24(15-17-39)30-33-27-8-4-5-9-28(27)34-30/h1-13,18-19,24H,14-17,20H2,(H,33,34)(H,35,36,37,38).
What are the key properties of 2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole?
2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole has a molecular weight of 512.62 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 11409661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).