N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid

C48H37F6N3O6 — CID 87303381

IUPACN-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid
SMILESO=C(NCCO)c1cccc(-c2cccc3c2CN(Cc2cccc(C(F)(F)F)c2)C3=O)c1.O=C(O)c1cccc(-c2cccc3c2CN(Cc2cccc(C(F)(F)F)c2)C3=O)c1
InChIInChI=1S/C25H21F3N2O3.C23H16F3NO3/c26-25(27,28)19-7-1-4-16(12-19)14-30-15-22-20(8-3-9-21(22)24(30)33)17-5-2-6-18(13-17)23(32)29-10-11-31;24-23(25,26)17-7-1-4-14(10-17)12-27-13-20-18(8-3-9-19(20)21(27)28)15-5-2-6-16(11-15)22(29)30/h1-9,12-13,31H,10-11,14-15H2,(H,29,32);1-11H,12-13H2,(H,29,30)
InChIKeyIUGWCTIIVUWJOB-UHFFFAOYSA-N
MW865.83 g/mol
LogP9.48
Rot. Bonds10

About N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid

N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid (PubChem CID 87303381) has the molecular formula C48H37F6N3O6 and a molecular weight of 865.83 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid
PubChem CID87303381
Molecular FormulaC48H37F6N3O6
Molecular Weight865.83 g/mol
Exact Mass865.26
IUPAC NameN-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid
SMILESO=C(NCCO)c1cccc(-c2cccc3c2CN(Cc2cccc(C(F)(F)F)c2)C3=O)c1.O=C(O)c1cccc(-c2cccc3c2CN(Cc2cccc(C(F)(F)F)c2)C3=O)c1
InChIInChI=1S/C25H21F3N2O3.C23H16F3NO3/c26-25(27,28)19-7-1-4-16(12-19)14-30-15-22-20(8-3-9-21(22)24(30)33)17-5-2-6-18(13-17)23(32)29-10-11-31;24-23(25,26)17-7-1-4-14(10-17)12-27-13-20-18(8-3-9-19(20)21(27)28)15-5-2-6-16(11-15)22(29)30/h1-9,12-13,31H,10-11,14-15H2,(H,29,32);1-11H,12-13H2,(H,29,30)
InChIKeyIUGWCTIIVUWJOB-UHFFFAOYSA-N
XLogP9.48
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.83
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid?
The IUPAC name of N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid (CID 87303381) is N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid?
The canonical SMILES for N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid is O=C(NCCO)c1cccc(-c2cccc3c2CN(Cc2cccc(C(F)(F)F)c2)C3=O)c1.O=C(O)c1cccc(-c2cccc3c2CN(Cc2cccc(C(F)(F)F)c2)C3=O)c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid?
The InChIKey is IUGWCTIIVUWJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3.C23H16F3NO3/c26-25(27,28)19-7-1-4-16(12-19)14-30-15-22-20(8-3-9-21(22)24(30)33)17-5-2-6-18(13-17)23(32)29-10-11-31;24-23(25,26)17-7-1-4-14(10-17)12-27-13-20-18(8-3-9-19(20)21(27)28)15-5-2-6-16(11-15)22(29)30/h1-9,12-13,31H,10-11,14-15H2,(H,29,32);1-11H,12-13H2,(H,29,30).
What are the key properties of N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid?
N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid has a molecular weight of 865.83 g/mol, XLogP of 9.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzamide;3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid is sourced from PubChem (CID 87303381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).