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

C21H23F3N2O2 — CID 142721652

IUPAC5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCN(C)CCCc1ccc2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C21H23F3N2O2/c1-25(2)11-3-4-15-7-10-19-17(12-15)14-26(20(19)27)13-16-5-8-18(9-6-16)28-21(22,23)24/h5-10,12H,3-4,11,13-14H2,1-2H3
InChIKeyUBJAWEPRNLOMDP-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.24
Rot. Bonds7

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

5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 142721652) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID142721652
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCN(C)CCCc1ccc2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C21H23F3N2O2/c1-25(2)11-3-4-15-7-10-19-17(12-15)14-26(20(19)27)13-16-5-8-18(9-6-16)28-21(22,23)24/h5-10,12H,3-4,11,13-14H2,1-2H3
InChIKeyUBJAWEPRNLOMDP-UHFFFAOYSA-N
XLogP4.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methoxybenzyl)phthalimide
CID 519849
3-((1,3-Dioxoisoindolin-2-yl)methyl)-4-methoxybenzaldehyde
CID 818605
3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766023
1-(4-Methoxybenzoyl)-4-phenylpyrrolidin-2-one
CID 3537198
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
N-(2-(3,4-Dimethoxyphenyl)ethyl)phthalimide
CID 3996345
Mesityl[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 2741901
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
2-[3-Hydroxy-1-(4-methoxyphenyl)propyl]-1-isoindolinone
CID 3775723
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 16288533
2-[2-(4-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 972604
2-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815658

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 142721652) is 5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is CN(C)CCCc1ccc2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O.
What is the InChIKey of 5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is UBJAWEPRNLOMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-25(2)11-3-4-15-7-10-19-17(12-15)14-26(20(19)27)13-16-5-8-18(9-6-16)28-21(22,23)24/h5-10,12H,3-4,11,13-14H2,1-2H3.
What are the key properties of 5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 392.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 142721652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).