[2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate

C30H29F3N2O6 — CID 11685586

IUPAC[2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCC(Oc2cccc(NC(=O)c3cccc(C)c3-c3ccc(OC(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C30H29F3N2O6/c1-19-5-3-8-26(28(19)21-9-11-24(12-10-21)41-30(31,32)33)29(38)34-22-6-4-7-25(17-22)40-23-13-15-35(16-14-23)27(37)18-39-20(2)36/h3-12,17,23H,13-16,18H2,1-2H3,(H,34,38)
InChIKeyCJUDDKGJLOOMHM-UHFFFAOYSA-N
MW570.56 g/mol
LogP5.75
Rot. Bonds8

About [2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate

[2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate (PubChem CID 11685586) has the molecular formula C30H29F3N2O6 and a molecular weight of 570.56 g/mol. Its IUPAC name is [2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate
PubChem CID11685586
Molecular FormulaC30H29F3N2O6
Molecular Weight570.56 g/mol
Exact Mass570.20
IUPAC Name[2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCC(Oc2cccc(NC(=O)c3cccc(C)c3-c3ccc(OC(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C30H29F3N2O6/c1-19-5-3-8-26(28(19)21-9-11-24(12-10-21)41-30(31,32)33)29(38)34-22-6-4-7-25(17-22)40-23-13-15-35(16-14-23)27(37)18-39-20(2)36/h3-12,17,23H,13-16,18H2,1-2H3,(H,34,38)
InChIKeyCJUDDKGJLOOMHM-UHFFFAOYSA-N
XLogP5.75
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate (CID 11685586) is [2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCC(Oc2cccc(NC(=O)c3cccc(C)c3-c3ccc(OC(F)(F)F)cc3)c2)CC1.
What is the InChIKey of [2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate?
The InChIKey is CJUDDKGJLOOMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O6/c1-19-5-3-8-26(28(19)21-9-11-24(12-10-21)41-30(31,32)33)29(38)34-22-6-4-7-25(17-22)40-23-13-15-35(16-14-23)27(37)18-39-20(2)36/h3-12,17,23H,13-16,18H2,1-2H3,(H,34,38).
What are the key properties of [2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate?
[2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate has a molecular weight of 570.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 11685586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).