4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

C30H31F3N4O3 — CID 166630578

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)NC(=O)C5)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-22-6-5-21(14-25(22)30(31,32)33)29(39)34-23-8-4-19(2)27(16-23)40-24-9-7-20-15-28(38)35-26(20)17-24/h4-9,14,16-17H,3,10-13,15,18H2,1-2H3,(H,34,39)(H,35,38)
InChIKeyVKFMTXNSVAERNK-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.69
Rot. Bonds7

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 166630578) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID166630578
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)NC(=O)C5)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-22-6-5-21(14-25(22)30(31,32)33)29(39)34-23-8-4-19(2)27(16-23)40-24-9-7-20-15-28(38)35-26(20)17-24/h4-9,14,16-17H,3,10-13,15,18H2,1-2H3,(H,34,39)(H,35,38)
InChIKeyVKFMTXNSVAERNK-UHFFFAOYSA-N
XLogP5.69
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 166630578) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)NC(=O)C5)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VKFMTXNSVAERNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-22-6-5-21(14-25(22)30(31,32)33)29(39)34-23-8-4-19(2)27(16-23)40-24-9-7-20-15-28(38)35-26(20)17-24/h4-9,14,16-17H,3,10-13,15,18H2,1-2H3,(H,34,39)(H,35,38).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 552.60 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-6-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 166630578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).