3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C28H26F3N7O2 — CID 51360350

IUPAC3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2OC(F)(F)F)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C28H26F3N7O2/c29-28(30,31)40-24-13-7-4-10-21(24)25(26-33-34-35-37(26)18-19-8-2-1-3-9-19)36-16-14-20(15-17-36)38-23-12-6-5-11-22(23)32-27(38)39/h1-13,20,25H,14-18H2,(H,32,39)
InChIKeyIRGYEUFDUWSHST-UHFFFAOYSA-N
MW549.56 g/mol
LogP4.69
Rot. Bonds7

About 3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360350) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360350
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2OC(F)(F)F)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C28H26F3N7O2/c29-28(30,31)40-24-13-7-4-10-21(24)25(26-33-34-35-37(26)18-19-8-2-1-3-9-19)36-16-14-20(15-17-36)38-23-12-6-5-11-22(23)32-27(38)39/h1-13,20,25H,14-18H2,(H,32,39)
InChIKeyIRGYEUFDUWSHST-UHFFFAOYSA-N
XLogP4.69
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360350) is 3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2OC(F)(F)F)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is IRGYEUFDUWSHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c29-28(30,31)40-24-13-7-4-10-21(24)25(26-33-34-35-37(26)18-19-8-2-1-3-9-19)36-16-14-20(15-17-36)38-23-12-6-5-11-22(23)32-27(38)39/h1-13,20,25H,14-18H2,(H,32,39).
What are the key properties of 3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 549.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).