2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

C26H32F3N3O2 — CID 139360524

IUPAC2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(CC(C)N(C)CN)COC3)c1)C2=O
InChIInChI=1S/C26H32F3N3O2/c1-16(2)18-8-21-22(23(9-18)26(27,28)29)12-32(24(21)33)20-7-5-6-19(10-20)25(13-34-14-25)11-17(3)31(4)15-30/h5-10,16-17H,11-15,30H2,1-4H3
InChIKeyDCYHZALDYWRBQV-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.88
Rot. Bonds7

About 2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360524) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360524
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(CC(C)N(C)CN)COC3)c1)C2=O
InChIInChI=1S/C26H32F3N3O2/c1-16(2)18-8-21-22(23(9-18)26(27,28)29)12-32(24(21)33)20-7-5-6-19(10-20)25(13-34-14-25)11-17(3)31(4)15-30/h5-10,16-17H,11-15,30H2,1-4H3
InChIKeyDCYHZALDYWRBQV-UHFFFAOYSA-N
XLogP4.88
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide
CID 44250343
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155147016
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(1-(3,3,3-trifluoropropyl)-2'',3'',5'',6''-tetrahydrospiro[indoline-3,4''-pyran]-6-yl)benzamide
CID 155147083
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(1-(2,2,3,3,3-pentafluoropropyl)-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155147152
N-((4,6-dimethyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(2-carbonyl-1-(3,3,3-trifluoropropyl)-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155152897
5-(1-trifluoroacetyl-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)-N-((4,6-dimethyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methylbenzamide
CID 155152903
N-((4,6-dimethyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(1-(2,2,2-trifluoroethyl)-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155152915
N-((4,6-dimethyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(2-carbonyl-1-(2,2,2-trifluoroethyl)-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155152922
US12581252, Example I-907
CID 166822733
US12581252, Example I-657
CID 176619596
3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 124755051
ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate
CID 139349455

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360524) is 2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(CC(C)N(C)CN)COC3)c1)C2=O.
What is the InChIKey of 2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is DCYHZALDYWRBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c1-16(2)18-8-21-22(23(9-18)26(27,28)29)12-32(24(21)33)20-7-5-6-19(10-20)25(13-34-14-25)11-17(3)31(4)15-30/h5-10,16-17H,11-15,30H2,1-4H3.
What are the key properties of 2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 475.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).