N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane

C31H41F3N6O2 — CID 164868915

IUPACN-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane
SMILESCCC.[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)CC5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C28H33F3N6O2.C3H8/c1-34-6-8-36(9-7-34)14-19-10-22-23(24(11-19)28(29,30)31)15-37(26(22)38)21-5-3-4-20(12-21)27(16-39-17-27)13-25(33)35(2)18-32;1-3-2/h3-5,10-12,18,32-33H,6-9,13-17H2,1-2H3;3H2,1-2H3/b32-18+,33-25-;
InChIKeyYDZUXMPAJYGIGC-YQUJICFYSA-N
MW586.70 g/mol
LogP5.20
Rot. Bonds7

About N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane

N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane (PubChem CID 164868915) has the molecular formula C31H41F3N6O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane.

Molecular Properties

Compound NameN-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane
PubChem CID164868915
Molecular FormulaC31H41F3N6O2
Molecular Weight586.70 g/mol
Exact Mass586.32
IUPAC NameN-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane
SMILESCCC.[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)CC5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C28H33F3N6O2.C3H8/c1-34-6-8-36(9-7-34)14-19-10-22-23(24(11-19)28(29,30)31)15-37(26(22)38)21-5-3-4-20(12-21)27(16-39-17-27)13-25(33)35(2)18-32;1-3-2/h3-5,10-12,18,32-33H,6-9,13-17H2,1-2H3;3H2,1-2H3/b32-18+,33-25-;
InChIKeyYDZUXMPAJYGIGC-YQUJICFYSA-N
XLogP5.20
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360564
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
2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-propan-2-ylmorpholin-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360880
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
6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361203

Frequently Asked Questions

What is the IUPAC name of N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane?
The IUPAC name of N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane (CID 164868915) is N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane.
What is the SMILES notation for N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane?
The canonical SMILES for N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane is CCC.[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)CC5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H].
What is the InChIKey of N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane?
The InChIKey is YDZUXMPAJYGIGC-YQUJICFYSA-N. The full InChI is InChI=1S/C28H33F3N6O2.C3H8/c1-34-6-8-36(9-7-34)14-19-10-22-23(24(11-19)28(29,30)31)15-37(26(22)38)21-5-3-4-20(12-21)27(16-39-17-27)13-25(33)35(2)18-32;1-3-2/h3-5,10-12,18,32-33H,6-9,13-17H2,1-2H3;3H2,1-2H3/b32-18+,33-25-;.
What are the key properties of N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane?
N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane has a molecular weight of 586.70 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane is sourced from PubChem (CID 164868915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).