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

C30H27F3N4O4 — CID 135357068

IUPACmethyl 3-[4-(2-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(-c3ccccc3OC)nn2)c1
InChIInChI=1S/C30H27F3N4O4/c1-40-27-6-4-3-5-25(27)26-18-37(35-34-26)24-16-22(15-23(17-24)28(38)41-2)20-9-7-19(8-10-20)21-11-13-36(14-12-21)29(39)30(31,32)33/h3-10,15-18,21H,11-14H2,1-2H3
InChIKeyMIBMVUVLOLVVSM-UHFFFAOYSA-N
MW564.56 g/mol
LogP5.66
Rot. Bonds6

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

methyl 3-[4-(2-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate (PubChem CID 135357068) has the molecular formula C30H27F3N4O4 and a molecular weight of 564.56 g/mol. Its IUPAC name is methyl 3-[4-(2-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate
PubChem CID135357068
Molecular FormulaC30H27F3N4O4
Molecular Weight564.56 g/mol
Exact Mass564.20
IUPAC Namemethyl 3-[4-(2-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(-c3ccccc3OC)nn2)c1
InChIInChI=1S/C30H27F3N4O4/c1-40-27-6-4-3-5-25(27)26-18-37(35-34-26)24-16-22(15-23(17-24)28(38)41-2)20-9-7-19(8-10-20)21-11-13-36(14-12-21)29(39)30(31,32)33/h3-10,15-18,21H,11-14H2,1-2H3
InChIKeyMIBMVUVLOLVVSM-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-(2-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-(2-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate (CID 135357068) is methyl 3-[4-(2-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-(2-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-(2-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(-c3ccccc3OC)nn2)c1.
What is the InChIKey of methyl 3-[4-(2-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate?
The InChIKey is MIBMVUVLOLVVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O4/c1-40-27-6-4-3-5-25(27)26-18-37(35-34-26)24-16-22(15-23(17-24)28(38)41-2)20-9-7-19(8-10-20)21-11-13-36(14-12-21)29(39)30(31,32)33/h3-10,15-18,21H,11-14H2,1-2H3.
What are the key properties of methyl 3-[4-(2-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate?
methyl 3-[4-(2-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-(2-methoxyphenyl)triazol-1-yl]-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate is sourced from PubChem (CID 135357068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).