methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate

C27H23F3N5O2- — CID 153334855

IUPACmethyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(N3CC[N-]CC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C27H23F3N5O2/c1-37-26(36)21-14-20(18-4-8-23(9-5-18)34-12-10-31-11-13-34)15-24(16-21)35-17-25(32-33-35)19-2-6-22(7-3-19)27(28,29)30/h2-9,14-17H,10-13H2,1H3/q-1
InChIKeyQZLWBHSIHROXCI-UHFFFAOYSA-N
MW506.51 g/mol
LogP5.60
Rot. Bonds5

About methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate

methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate (PubChem CID 153334855) has the molecular formula C27H23F3N5O2- and a molecular weight of 506.51 g/mol. Its IUPAC name is methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
PubChem CID153334855
Molecular FormulaC27H23F3N5O2-
Molecular Weight506.51 g/mol
Exact Mass506.18
IUPAC Namemethyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(N3CC[N-]CC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C27H23F3N5O2/c1-37-26(36)21-14-20(18-4-8-23(9-5-18)34-12-10-31-11-13-34)15-24(16-21)35-17-25(32-33-35)19-2-6-22(7-3-19)27(28,29)30/h2-9,14-17H,10-13H2,1H3/q-1
InChIKeyQZLWBHSIHROXCI-UHFFFAOYSA-N
XLogP5.60
TPSA74.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.60
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
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
3-(4-carbamoylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 134611896
methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 139406903
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-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 172637971
methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate
CID 135357077
3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585375
3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585437
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
CID 102197872

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The IUPAC name of methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate (CID 153334855) is methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate is COC(=O)c1cc(-c2ccc(N3CC[N-]CC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The InChIKey is QZLWBHSIHROXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N5O2/c1-37-26(36)21-14-20(18-4-8-23(9-5-18)34-12-10-31-11-13-34)15-24(16-21)35-17-25(32-33-35)19-2-6-22(7-3-19)27(28,29)30/h2-9,14-17H,10-13H2,1H3/q-1.
What are the key properties of methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate has a molecular weight of 506.51 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate is sourced from PubChem (CID 153334855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).