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

C31H28N8 — CID 11364261

IUPAC1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole
SMILESc1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CN3CCC(n4cnc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C31H28N8/c1-2-6-23(7-3-1)27-18-25(31-34-36-37-35-31)19-32-30(27)24-12-10-22(11-13-24)20-38-16-14-26(15-17-38)39-21-33-28-8-4-5-9-29(28)39/h1-13,18-19,21,26H,14-17,20H2,(H,34,35,36,37)
InChIKeyBUDCDMBOPKDELH-UHFFFAOYSA-N
MW512.62 g/mol
LogP5.78
Rot. Bonds6

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

1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole (PubChem CID 11364261) has the molecular formula C31H28N8 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole.

Molecular Properties

Compound Name1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole
PubChem CID11364261
Molecular FormulaC31H28N8
Molecular Weight512.62 g/mol
Exact Mass512.24
IUPAC Name1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole
SMILESc1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CN3CCC(n4cnc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C31H28N8/c1-2-6-23(7-3-1)27-18-25(31-34-36-37-35-31)19-32-30(27)24-12-10-22(11-13-24)20-38-16-14-26(15-17-38)39-21-33-28-8-4-5-9-29(28)39/h1-13,18-19,21,26H,14-17,20H2,(H,34,35,36,37)
InChIKeyBUDCDMBOPKDELH-UHFFFAOYSA-N
XLogP5.78
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole?
The IUPAC name of 1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole (CID 11364261) is 1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole.
What is the SMILES notation for 1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole?
The canonical SMILES for 1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole is c1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CN3CCC(n4cnc5ccccc54)CC3)cc2)cc1.
What is the InChIKey of 1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole?
The InChIKey is BUDCDMBOPKDELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8/c1-2-6-23(7-3-1)27-18-25(31-34-36-37-35-31)19-32-30(27)24-12-10-22(11-13-24)20-38-16-14-26(15-17-38)39-21-33-28-8-4-5-9-29(28)39/h1-13,18-19,21,26H,14-17,20H2,(H,34,35,36,37).
What are the key properties of 1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole?
1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole has a molecular weight of 512.62 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole is sourced from PubChem (CID 11364261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).