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

C30H24F6N4O4 — CID 135356946

IUPACmethyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)cc(-n2cc(-c3cccc(OC(F)(F)F)c3)nn2)c1
InChIInChI=1S/C30H24F6N4O4/c1-43-27(41)23-13-22(19-7-5-18(6-8-19)20-9-11-39(12-10-20)28(42)29(31,32)33)14-24(15-23)40-17-26(37-38-40)21-3-2-4-25(16-21)44-30(34,35)36/h2-8,13-17,20H,9-12H2,1H3
InChIKeyAJUHMAXATDIWNY-UHFFFAOYSA-N
MW618.53 g/mol
LogP6.55
Rot. Bonds6

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

methyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate (PubChem CID 135356946) has the molecular formula C30H24F6N4O4 and a molecular weight of 618.53 g/mol. Its IUPAC name is methyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate
PubChem CID135356946
Molecular FormulaC30H24F6N4O4
Molecular Weight618.53 g/mol
Exact Mass618.17
IUPAC Namemethyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)cc(-n2cc(-c3cccc(OC(F)(F)F)c3)nn2)c1
InChIInChI=1S/C30H24F6N4O4/c1-43-27(41)23-13-22(19-7-5-18(6-8-19)20-9-11-39(12-10-20)28(42)29(31,32)33)14-24(15-23)40-17-26(37-38-40)21-3-2-4-25(16-21)44-30(34,35)36/h2-8,13-17,20H,9-12H2,1H3
InChIKeyAJUHMAXATDIWNY-UHFFFAOYSA-N
XLogP6.55
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.53
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate (CID 135356946) is methyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate is COC(=O)c1cc(-c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)cc(-n2cc(-c3cccc(OC(F)(F)F)c3)nn2)c1.
What is the InChIKey of methyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate?
The InChIKey is AJUHMAXATDIWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N4O4/c1-43-27(41)23-13-22(19-7-5-18(6-8-19)20-9-11-39(12-10-20)28(42)29(31,32)33)14-24(15-23)40-17-26(37-38-40)21-3-2-4-25(16-21)44-30(34,35)36/h2-8,13-17,20H,9-12H2,1H3.
What are the key properties of methyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate?
methyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate has a molecular weight of 618.53 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]-5-[4-[3-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate is sourced from PubChem (CID 135356946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).