tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate

C31H33N5O4 — CID 59324900

IUPACtert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2nnn(-c3ccc(O)cc3)c2-c2ccccc2)C(Cc2ccccc2)C1
InChIInChI=1S/C31H33N5O4/c1-31(2,3)40-30(39)34-18-19-35(25(21-34)20-22-10-6-4-7-11-22)29(38)27-28(23-12-8-5-9-13-23)36(33-32-27)24-14-16-26(37)17-15-24/h4-17,25,37H,18-21H2,1-3H3
InChIKeyWSOGCOAOADPDBZ-UHFFFAOYSA-N
MW539.64 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 59324900) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID59324900
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Nametert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2nnn(-c3ccc(O)cc3)c2-c2ccccc2)C(Cc2ccccc2)C1
InChIInChI=1S/C31H33N5O4/c1-31(2,3)40-30(39)34-18-19-35(25(21-34)20-22-10-6-4-7-11-22)29(38)27-28(23-12-8-5-9-13-23)36(33-32-27)24-14-16-26(37)17-15-24/h4-17,25,37H,18-21H2,1-3H3
InChIKeyWSOGCOAOADPDBZ-UHFFFAOYSA-N
XLogP4.94
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate
CID 59324794
tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324519
tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 86631857
tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324896
tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324539
tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59325116
tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 159413993
tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 90768958
tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324777
tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 86644366
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118
tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate
CID 70313642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate (CID 59324900) is tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2nnn(-c3ccc(O)cc3)c2-c2ccccc2)C(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is WSOGCOAOADPDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-31(2,3)40-30(39)34-18-19-35(25(21-34)20-22-10-6-4-7-11-22)29(38)27-28(23-12-8-5-9-13-23)36(33-32-27)24-14-16-26(37)17-15-24/h4-17,25,37H,18-21H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 539.64 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59324900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).