4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

C30H33F3N4O3+2 — CID 78225402

IUPAC4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCC[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)/p+2
InChIKeyAOZPVMOOEJAZGK-UHFFFAOYSA-P
MW554.61 g/mol
LogP2.86
Rot. Bonds7

About 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 78225402) has the molecular formula C30H33F3N4O3+2 and a molecular weight of 554.61 g/mol. Its IUPAC name is 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID78225402
Molecular FormulaC30H33F3N4O3+2
Molecular Weight554.61 g/mol
Exact Mass554.25
IUPAC Name4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCC[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)/p+2
InChIKeyAOZPVMOOEJAZGK-UHFFFAOYSA-P
XLogP2.86
TPSA76.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.61
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 78225402) is 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is CC[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AOZPVMOOEJAZGK-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)/p+2.
What are the key properties of 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 554.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 78225402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).