3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine

C31H36N4O — CID 57401339

IUPAC3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine
SMILESc1ccc(CCCN2CCCC(COCc3cn(Cc4ccccc4-c4ccccc4)nn3)C2)cc1
InChIInChI=1S/C31H36N4O/c1-3-11-26(12-4-1)13-9-19-34-20-10-14-27(21-34)24-36-25-30-23-35(33-32-30)22-29-17-7-8-18-31(29)28-15-5-2-6-16-28/h1-8,11-12,15-18,23,27H,9-10,13-14,19-22,24-25H2
InChIKeyYUWHVMFEIVGVBX-UHFFFAOYSA-N
MW480.66 g/mol
LogP5.85
Rot. Bonds11

About 3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine

3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine (PubChem CID 57401339) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine.

Molecular Properties

Compound Name3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine
PubChem CID57401339
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine
SMILESc1ccc(CCCN2CCCC(COCc3cn(Cc4ccccc4-c4ccccc4)nn3)C2)cc1
InChIInChI=1S/C31H36N4O/c1-3-11-26(12-4-1)13-9-19-34-20-10-14-27(21-34)24-36-25-30-23-35(33-32-30)22-29-17-7-8-18-31(29)28-15-5-2-6-16-28/h1-8,11-12,15-18,23,27H,9-10,13-14,19-22,24-25H2
InChIKeyYUWHVMFEIVGVBX-UHFFFAOYSA-N
XLogP5.85
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine?
The IUPAC name of 3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine (CID 57401339) is 3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine.
What is the SMILES notation for 3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine?
The canonical SMILES for 3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine is c1ccc(CCCN2CCCC(COCc3cn(Cc4ccccc4-c4ccccc4)nn3)C2)cc1.
What is the InChIKey of 3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine?
The InChIKey is YUWHVMFEIVGVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O/c1-3-11-26(12-4-1)13-9-19-34-20-10-14-27(21-34)24-36-25-30-23-35(33-32-30)22-29-17-7-8-18-31(29)28-15-5-2-6-16-28/h1-8,11-12,15-18,23,27H,9-10,13-14,19-22,24-25H2.
What are the key properties of 3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine?
3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine has a molecular weight of 480.66 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methoxymethyl]-1-(3-phenylpropyl)piperidine is sourced from PubChem (CID 57401339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).