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

C26H25F3N2O2 — CID 11532584

IUPAC5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccc(CN(C)C)cc2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C26H25F3N2O2/c1-17-12-21(20-8-4-18(5-9-20)14-30(2)3)13-22-16-31(25(32)24(17)22)15-19-6-10-23(11-7-19)33-26(27,28)29/h4-13H,14-16H2,1-3H3
InChIKeyYIHGERUFNOANQI-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.78
Rot. Bonds6

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

5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 11532584) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID11532584
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccc(CN(C)C)cc2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C26H25F3N2O2/c1-17-12-21(20-8-4-18(5-9-20)14-30(2)3)13-22-16-31(25(32)24(17)22)15-19-6-10-23(11-7-19)33-26(27,28)29/h4-13H,14-16H2,1-3H3
InChIKeyYIHGERUFNOANQI-UHFFFAOYSA-N
XLogP5.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 11532584) is 5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is Cc1cc(-c2ccc(CN(C)C)cc2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is YIHGERUFNOANQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-17-12-21(20-8-4-18(5-9-20)14-30(2)3)13-22-16-31(25(32)24(17)22)15-19-6-10-23(11-7-19)33-26(27,28)29/h4-13H,14-16H2,1-3H3.
What are the key properties of 5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 454.49 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 11532584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).