methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate

C28H24F3N5O3 — CID 135357077

IUPACmethyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)cc(-n2cc(-c3ccncc3)nn2)c1
InChIInChI=1S/C28H24F3N5O3/c1-39-26(37)23-14-22(15-24(16-23)36-17-25(33-34-36)21-6-10-32-11-7-21)19-4-2-18(3-5-19)20-8-12-35(13-9-20)27(38)28(29,30)31/h2-7,10-11,14-17,20H,8-9,12-13H2,1H3
InChIKeyVPILQZRGXSLKJL-UHFFFAOYSA-N
MW535.53 g/mol
LogP5.05
Rot. Bonds5

About methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate

methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate (PubChem CID 135357077) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate
PubChem CID135357077
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC Namemethyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)cc(-n2cc(-c3ccncc3)nn2)c1
InChIInChI=1S/C28H24F3N5O3/c1-39-26(37)23-14-22(15-24(16-23)36-17-25(33-34-36)21-6-10-32-11-7-21)19-4-2-18(3-5-19)20-8-12-35(13-9-20)27(38)28(29,30)31/h2-7,10-11,14-17,20H,8-9,12-13H2,1H3
InChIKeyVPILQZRGXSLKJL-UHFFFAOYSA-N
XLogP5.05
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate?
The IUPAC name of methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate (CID 135357077) is methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate.
What is the SMILES notation for methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate?
The canonical SMILES for methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate is COC(=O)c1cc(-c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)cc(-n2cc(-c3ccncc3)nn2)c1.
What is the InChIKey of methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate?
The InChIKey is VPILQZRGXSLKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-39-26(37)23-14-22(15-24(16-23)36-17-25(33-34-36)21-6-10-32-11-7-21)19-4-2-18(3-5-19)20-8-12-35(13-9-20)27(38)28(29,30)31/h2-7,10-11,14-17,20H,8-9,12-13H2,1H3.
What are the key properties of methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate?
methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate has a molecular weight of 535.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate is sourced from PubChem (CID 135357077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).