2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide

C23H23F3N4O3 — CID 174254645

IUPAC2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide
SMILESC/N=C(/CC1(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)COC1)NNC
InChIInChI=1S/C23H23F3N4O3/c1-27-20(29-28-2)9-22(12-33-13-22)15-4-3-5-16(8-15)30-10-18-17(21(30)32)6-14(11-31)7-19(18)23(24,25)26/h3-8,11,28H,9-10,12-13H2,1-2H3,(H,27,29)
InChIKeyJXPUEWHOKXMKDV-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.09
Rot. Bonds6

About 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide

2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide (PubChem CID 174254645) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide.

Molecular Properties

Compound Name2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide
PubChem CID174254645
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide
SMILESC/N=C(/CC1(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)COC1)NNC
InChIInChI=1S/C23H23F3N4O3/c1-27-20(29-28-2)9-22(12-33-13-22)15-4-3-5-16(8-15)30-10-18-17(21(30)32)6-14(11-31)7-19(18)23(24,25)26/h3-8,11,28H,9-10,12-13H2,1-2H3,(H,27,29)
InChIKeyJXPUEWHOKXMKDV-UHFFFAOYSA-N
XLogP3.09
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide
CID 139349632
2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350361
6-[[(3R,4R)-3,4-difluoropiperidin-1-yl]methyl]-2-[3-[3-[(9-ethenyl-3-methyl-2,4,5,6,7,8-hexahydro-1,3-diazonin-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360418
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360524
2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide
CID 139360574
2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide
CID 139360844
N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide
CID 139360852
N-[1-[3-[3-[5-(4,4-difluoropiperidin-1-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]heptan-2-ylamino]-N'-methylmethanimidamide
CID 139360993
2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-6-[[2-(2,2,2-trifluoroethyl)morpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361185
2-[[2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 139361201
2-[3-[3-[2-[aminomethyl(methyl)amino]-2-(methylamino)ethyl]oxetan-3-yl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361272
2-[3-[3-[5-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 139361281

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide?
The IUPAC name of 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide (CID 174254645) is 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide.
What is the SMILES notation for 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide?
The canonical SMILES for 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide is C/N=C(/CC1(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)COC1)NNC.
What is the InChIKey of 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide?
The InChIKey is JXPUEWHOKXMKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-27-20(29-28-2)9-22(12-33-13-22)15-4-3-5-16(8-15)30-10-18-17(21(30)32)6-14(11-31)7-19(18)23(24,25)26/h3-8,11,28H,9-10,12-13H2,1-2H3,(H,27,29).
What are the key properties of 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide?
2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide has a molecular weight of 460.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide is sourced from PubChem (CID 174254645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).