2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C24H27F3N2O2 — CID 155450388

IUPAC2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCCCc1cccc(N2Cc3c(cc(CN4CCOCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H27F3N2O2/c1-2-3-5-17-6-4-7-19(12-17)29-16-21-20(23(29)30)13-18(14-22(21)24(25,26)27)15-28-8-10-31-11-9-28/h4,6-7,12-14H,2-3,5,8-11,15-16H2,1H3
InChIKeyWONSRMUFAOZZFY-UHFFFAOYSA-N
MW432.49 g/mol
LogP5.04
Rot. Bonds6

About 2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155450388) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155450388
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCCCc1cccc(N2Cc3c(cc(CN4CCOCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H27F3N2O2/c1-2-3-5-17-6-4-7-19(12-17)29-16-21-20(23(29)30)13-18(14-22(21)24(25,26)27)15-28-8-10-31-11-9-28/h4,6-7,12-14H,2-3,5,8-11,15-16H2,1H3
InChIKeyWONSRMUFAOZZFY-UHFFFAOYSA-N
XLogP5.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}butanamide
CID 11338625
2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one
CID 25266665
N-(4-methyl-3-(1-methyl-5-morpholino-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 90408889
(3,4-Dimethylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1012371
n-(3-Methylphenyl)-2-[4-(1-oxo-2,3-dihydro-1h-isoindol-4-yl)phenyl]acetamide
CID 5329883
4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}butanamide
CID 11165585
2-[4-[4-(2,3-Difluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 145993896
5-(4-(2-Fluorophenyl)piperazine-1-carbonyl)-2-(p-tolyl)isoindoline-1,3-dione
CID 1263070
N-mesityl-2-(2-methoxyethyl)-3-oxoisoindoline-4-carboxamide
CID 3244972
Ethyl 4-{5-[(2,4-difluorophenyl)carbamoyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-2-YL}piperidine-1-carboxylate
CID 5309043
4-[7-[(4-Fluorophenyl)carbamoyl]-1-keto-isoindolin-2-yl]piperidine-1-carboxylic acid ethyl ester
CID 9550958
4-methyl-N-[3-(4-morpholinylcarbonyl)phenyl]benzamide
CID 2221314

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155450388) is 2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCCCc1cccc(N2Cc3c(cc(CN4CCOCC4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is WONSRMUFAOZZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-2-3-5-17-6-4-7-19(12-17)29-16-21-20(23(29)30)13-18(14-22(21)24(25,26)27)15-28-8-10-31-11-9-28/h4,6-7,12-14H,2-3,5,8-11,15-16H2,1H3.
What are the key properties of 2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 432.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155450388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).