6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C29H32F3N5O4 — CID 139350853

IUPAC6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(CCO)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C29H32F3N5O4/c1-35-18-33-34-26(35)12-28(16-40-17-28)20-3-2-4-21(11-20)37-15-24-23(27(37)39)9-19(10-25(24)29(30,31)32)13-36-6-8-41-22(14-36)5-7-38/h2-4,9-11,18,22,38H,5-8,12-17H2,1H3
InChIKeyWWGHPZATDAYWLZ-UHFFFAOYSA-N
MW571.60 g/mol
LogP3.09
Rot. Bonds8

About 6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350853) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is 6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350853
Molecular FormulaC29H32F3N5O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC Name6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(CCO)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C29H32F3N5O4/c1-35-18-33-34-26(35)12-28(16-40-17-28)20-3-2-4-21(11-20)37-15-24-23(27(37)39)9-19(10-25(24)29(30,31)32)13-36-6-8-41-22(14-36)5-7-38/h2-4,9-11,18,22,38H,5-8,12-17H2,1H3
InChIKeyWWGHPZATDAYWLZ-UHFFFAOYSA-N
XLogP3.09
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350853) is 6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(CCO)C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is WWGHPZATDAYWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4/c1-35-18-33-34-26(35)12-28(16-40-17-28)20-3-2-4-21(11-20)37-15-24-23(27(37)39)9-19(10-25(24)29(30,31)32)13-36-6-8-41-22(14-36)5-7-38/h2-4,9-11,18,22,38H,5-8,12-17H2,1H3.
What are the key properties of 6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 571.60 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).