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

C30H36F3N5O3 — CID 139360880

IUPAC2-[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
SMILESCC(C)C1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(CC5NN=CN5C)COC4)c2)C3=O)CCO1
InChIInChI=1S/C30H36F3N5O3/c1-19(2)26-15-37(7-8-41-26)13-20-9-23-24(25(10-20)30(31,32)33)14-38(28(23)39)22-6-4-5-21(11-22)29(16-40-17-29)12-27-35-34-18-36(27)3/h4-6,9-11,18-19,26-27,35H,7-8,12-17H2,1-3H3
InChIKeyRCMSKLQTDBGAKB-UHFFFAOYSA-N
MW571.64 g/mol
LogP4.19
Rot. Bonds7

About 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

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 (PubChem CID 139360880) has the molecular formula C30H36F3N5O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139360880
Molecular FormulaC30H36F3N5O3
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC Name2-[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
SMILESCC(C)C1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(CC5NN=CN5C)COC4)c2)C3=O)CCO1
InChIInChI=1S/C30H36F3N5O3/c1-19(2)26-15-37(7-8-41-26)13-20-9-23-24(25(10-20)30(31,32)33)14-38(28(23)39)22-6-4-5-21(11-22)29(16-40-17-29)12-27-35-34-18-36(27)3/h4-6,9-11,18-19,26-27,35H,7-8,12-17H2,1-3H3
InChIKeyRCMSKLQTDBGAKB-UHFFFAOYSA-N
XLogP4.19
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[[(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
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
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
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155200489
2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 155709991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(CC5NN=CN5C)COC4)c2)C3=O)CCO1.
What is the InChIKey of 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?
The InChIKey is RCMSKLQTDBGAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O3/c1-19(2)26-15-37(7-8-41-26)13-20-9-23-24(25(10-20)30(31,32)33)14-38(28(23)39)22-6-4-5-21(11-22)29(16-40-17-29)12-27-35-34-18-36(27)3/h4-6,9-11,18-19,26-27,35H,7-8,12-17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 571.64 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139360880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).