5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C26H25F3N2O2 — CID 69367191

IUPAC5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCCN(Cc1cc(C)c2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O)c1ccccc1
InChIInChI=1S/C26H25F3N2O2/c1-3-30(22-7-5-4-6-8-22)16-20-13-18(2)24-21(14-20)17-31(25(24)32)15-19-9-11-23(12-10-19)33-26(27,28)29/h4-14H,3,15-17H2,1-2H3
InChIKeyLZIDOLXNAQDEKU-UHFFFAOYSA-N
MW454.49 g/mol
LogP6.08
Rot. Bonds7

About 5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 69367191) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID69367191
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCCN(Cc1cc(C)c2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O)c1ccccc1
InChIInChI=1S/C26H25F3N2O2/c1-3-30(22-7-5-4-6-8-22)16-20-13-18(2)24-21(14-20)17-31(25(24)32)15-19-9-11-23(12-10-19)33-26(27,28)29/h4-14H,3,15-17H2,1-2H3
InChIKeyLZIDOLXNAQDEKU-UHFFFAOYSA-N
XLogP6.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11539451
5-bromo-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11560384
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 70327949
4-[[7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methyl]piperidine-1-carbaldehyde
CID 173066215
7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11626369
7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11511978
5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252143
5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67250108
2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
CID 90733514
5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 142721652
2-benzyl-5-fluoro-7-methyl-3H-isoindol-1-one;ethane
CID 91183903
7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one
CID 70328853

Frequently Asked Questions

What is the IUPAC name of 5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 69367191) is 5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is CCN(Cc1cc(C)c2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O)c1ccccc1.
What is the InChIKey of 5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is LZIDOLXNAQDEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-3-30(22-7-5-4-6-8-22)16-20-13-18(2)24-21(14-20)17-31(25(24)32)15-19-9-11-23(12-10-19)33-26(27,28)29/h4-14H,3,15-17H2,1-2H3.
What are the key properties of 5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 454.49 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 69367191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).