5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide

C36H33F3N10O2 — CID 167856150

IUPAC5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESCc1nc2ccccc2n1Cc1cn(C2CCN(Cc3cc(C(=O)NC(c4ccccc4)c4ccc5nc(C(F)(F)F)[nH]c5c4)no3)CC2)nn1
InChIInChI=1S/C36H33F3N10O2/c1-22-40-29-9-5-6-10-32(29)48(22)19-25-20-49(46-44-25)26-13-15-47(16-14-26)21-27-18-31(45-51-27)34(50)43-33(23-7-3-2-4-8-23)24-11-12-28-30(17-24)42-35(41-28)36(37,38)39/h2-12,17-18,20,26,33H,13-16,19,21H2,1H3,(H,41,42)(H,43,50)
InChIKeyKJWJVKPQZVBHEC-UHFFFAOYSA-N
MW694.72 g/mol
LogP6.22
Rot. Bonds9

About 5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide

5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 167856150) has the molecular formula C36H33F3N10O2 and a molecular weight of 694.72 g/mol. Its IUPAC name is 5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide
PubChem CID167856150
Molecular FormulaC36H33F3N10O2
Molecular Weight694.72 g/mol
Exact Mass694.27
IUPAC Name5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESCc1nc2ccccc2n1Cc1cn(C2CCN(Cc3cc(C(=O)NC(c4ccccc4)c4ccc5nc(C(F)(F)F)[nH]c5c4)no3)CC2)nn1
InChIInChI=1S/C36H33F3N10O2/c1-22-40-29-9-5-6-10-32(29)48(22)19-25-20-49(46-44-25)26-13-15-47(16-14-26)21-27-18-31(45-51-27)34(50)43-33(23-7-3-2-4-8-23)24-11-12-28-30(17-24)42-35(41-28)36(37,38)39/h2-12,17-18,20,26,33H,13-16,19,21H2,1H3,(H,41,42)(H,43,50)
InChIKeyKJWJVKPQZVBHEC-UHFFFAOYSA-N
XLogP6.22
TPSA135.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.72
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide (CID 167856150) is 5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide is Cc1nc2ccccc2n1Cc1cn(C2CCN(Cc3cc(C(=O)NC(c4ccccc4)c4ccc5nc(C(F)(F)F)[nH]c5c4)no3)CC2)nn1.
What is the InChIKey of 5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is KJWJVKPQZVBHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N10O2/c1-22-40-29-9-5-6-10-32(29)48(22)19-25-20-49(46-44-25)26-13-15-47(16-14-26)21-27-18-31(45-51-27)34(50)43-33(23-7-3-2-4-8-23)24-11-12-28-30(17-24)42-35(41-28)36(37,38)39/h2-12,17-18,20,26,33H,13-16,19,21H2,1H3,(H,41,42)(H,43,50).
What are the key properties of 5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide?
5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 694.72 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 167856150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).