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

C30H27F3N4O4 — CID 135357355

IUPACmethyl 3-[4-(3-methoxyphenyl)triazol-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(-c3cccc(OC)c3)nn2)c1
InChIInChI=1S/C30H27F3N4O4/c1-40-26-5-3-4-22(17-26)27-18-37(35-34-27)25-15-23(14-24(16-25)28(38)41-2)20-8-6-19(7-9-20)21-10-12-36(13-11-21)29(39)30(31,32)33/h3-9,14-18,21H,10-13H2,1-2H3
InChIKeyYOQLMBCQDZOINX-UHFFFAOYSA-N
MW564.56 g/mol
LogP5.66
Rot. Bonds6

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

methyl 3-[4-(3-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate (PubChem CID 135357355) has the molecular formula C30H27F3N4O4 and a molecular weight of 564.56 g/mol. Its IUPAC name is methyl 3-[4-(3-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate
PubChem CID135357355
Molecular FormulaC30H27F3N4O4
Molecular Weight564.56 g/mol
Exact Mass564.20
IUPAC Namemethyl 3-[4-(3-methoxyphenyl)triazol-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(-c3cccc(OC)c3)nn2)c1
InChIInChI=1S/C30H27F3N4O4/c1-40-26-5-3-4-22(17-26)27-18-37(35-34-27)25-15-23(14-24(16-25)28(38)41-2)20-8-6-19(7-9-20)21-10-12-36(13-11-21)29(39)30(31,32)33/h3-9,14-18,21H,10-13H2,1-2H3
InChIKeyYOQLMBCQDZOINX-UHFFFAOYSA-N
XLogP5.66
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-(3-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate (CID 135357355) is methyl 3-[4-(3-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-(3-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-(3-methoxyphenyl)triazol-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(-c3cccc(OC)c3)nn2)c1.
What is the InChIKey of methyl 3-[4-(3-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate?
The InChIKey is YOQLMBCQDZOINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O4/c1-40-26-5-3-4-22(17-26)27-18-37(35-34-27)25-15-23(14-24(16-25)28(38)41-2)20-8-6-19(7-9-20)21-10-12-36(13-11-21)29(39)30(31,32)33/h3-9,14-18,21H,10-13H2,1-2H3.
What are the key properties of methyl 3-[4-(3-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate?
methyl 3-[4-(3-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate has a molecular weight of 564.56 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate is sourced from PubChem (CID 135357355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).