methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate

C36H31F3N4O2 — CID 139406815

IUPACmethyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C34CCN(Cc5ccccc5)C(C3)C4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C36H31F3N4O2/c1-45-34(44)28-17-27(18-31(19-28)43-23-33(40-41-43)26-9-13-30(14-10-26)36(37,38)39)25-7-11-29(12-8-25)35-15-16-42(32(20-35)21-35)22-24-5-3-2-4-6-24/h2-14,17-19,23,32H,15-16,20-22H2,1H3
InChIKeyBGHLCTYJFJNOSI-UHFFFAOYSA-N
MW608.66 g/mol
LogP7.71
Rot. Bonds7

About methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate

methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate (PubChem CID 139406815) has the molecular formula C36H31F3N4O2 and a molecular weight of 608.66 g/mol. Its IUPAC name is methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
PubChem CID139406815
Molecular FormulaC36H31F3N4O2
Molecular Weight608.66 g/mol
Exact Mass608.24
IUPAC Namemethyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C34CCN(Cc5ccccc5)C(C3)C4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C36H31F3N4O2/c1-45-34(44)28-17-27(18-31(19-28)43-23-33(40-41-43)26-9-13-30(14-10-26)36(37,38)39)25-7-11-29(12-8-25)35-15-16-42(32(20-35)21-35)22-24-5-3-2-4-6-24/h2-14,17-19,23,32H,15-16,20-22H2,1H3
InChIKeyBGHLCTYJFJNOSI-UHFFFAOYSA-N
XLogP7.71
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 175948854
3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392325
methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 164585611
methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 153334855
3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585375
methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 139406903
3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392366
3-(4-carbamoylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 134611896
methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate
CID 139392155
methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate
CID 135357077
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 172637971

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate (CID 139406815) is methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate is COC(=O)c1cc(-c2ccc(C34CCN(Cc5ccccc5)C(C3)C4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The InChIKey is BGHLCTYJFJNOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4O2/c1-45-34(44)28-17-27(18-31(19-28)43-23-33(40-41-43)26-9-13-30(14-10-26)36(37,38)39)25-7-11-29(12-8-25)35-15-16-42(32(20-35)21-35)22-24-5-3-2-4-6-24/h2-14,17-19,23,32H,15-16,20-22H2,1H3.
What are the key properties of methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate has a molecular weight of 608.66 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate is sourced from PubChem (CID 139406815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).