methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate

C30H27F3N4O2 — CID 139406903

IUPACmethyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C3CC4CCC3CN4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C30H27F3N4O2/c1-39-29(38)23-12-22(18-2-4-19(5-3-18)27-15-25-11-8-21(27)16-34-25)13-26(14-23)37-17-28(35-36-37)20-6-9-24(10-7-20)30(31,32)33/h2-7,9-10,12-14,17,21,25,27,34H,8,11,15-16H2,1H3
InChIKeyNAMRGDRWXYRTCO-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.26
Rot. Bonds5

About methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate

methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate (PubChem CID 139406903) has the molecular formula C30H27F3N4O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
PubChem CID139406903
Molecular FormulaC30H27F3N4O2
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC Namemethyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C3CC4CCC3CN4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C30H27F3N4O2/c1-39-29(38)23-12-22(18-2-4-19(5-3-18)27-15-25-11-8-21(27)16-34-25)13-26(14-23)37-17-28(35-36-37)20-6-9-24(10-7-20)30(31,32)33/h2-7,9-10,12-14,17,21,25,27,34H,8,11,15-16H2,1H3
InChIKeyNAMRGDRWXYRTCO-UHFFFAOYSA-N
XLogP6.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate with MolForge

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Related Compounds

methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 175948854
methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 153334855
methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate
CID 135357077
methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 164585611
methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate
CID 139392155
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
3-(4-carbamoylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 134611896
3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 172637971
3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585437
3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392325
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-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585375

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate (CID 139406903) is methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate is COC(=O)c1cc(-c2ccc(C3CC4CCC3CN4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The InChIKey is NAMRGDRWXYRTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O2/c1-39-29(38)23-12-22(18-2-4-19(5-3-18)27-15-25-11-8-21(27)16-34-25)13-26(14-23)37-17-28(35-36-37)20-6-9-24(10-7-20)30(31,32)33/h2-7,9-10,12-14,17,21,25,27,34H,8,11,15-16H2,1H3.
What are the key properties of methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate has a molecular weight of 532.57 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate is sourced from PubChem (CID 139406903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).