7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C24H27F3N2O3 — CID 91368000

IUPAC7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(CNCC2CCOCC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C24H27F3N2O3/c1-16-10-19(13-28-12-17-6-8-31-9-7-17)11-20-15-29(23(30)22(16)20)14-18-2-4-21(5-3-18)32-24(25,26)27/h2-5,10-11,15,17,28,30H,6-9,12-14H2,1H3
InChIKeyVXPHADQJEUIWKJ-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.12
Rot. Bonds7

About 7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 91368000) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID91368000
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(CNCC2CCOCC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C24H27F3N2O3/c1-16-10-19(13-28-12-17-6-8-31-9-7-17)11-20-15-29(23(30)22(16)20)14-18-2-4-21(5-3-18)32-24(25,26)27/h2-5,10-11,15,17,28,30H,6-9,12-14H2,1H3
InChIKeyVXPHADQJEUIWKJ-UHFFFAOYSA-N
XLogP5.12
TPSA55.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol with MolForge

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Related Compounds

4-[2-[3-(2-Aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride
CID 46845701
4-(4-fluorophenyl)-6-methoxy-9-methyl-2H-benzo[f]isoindol-1-ol
CID 53644487
10-(4-fluorophenyl)-3,8-dihydro-2H-[1]benzofuro[7,6-f]isoindol-7-ol
CID 53921366
6-methoxy-4-[4-(trifluoromethoxy)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54194048
11-(4-fluorophenyl)-3,9-dihydro-2H-[1,4]benzodioxino[8,7-f]isoindol-8-ol
CID 54208883
6-methoxy-4-[4-(trifluoromethyl)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54479502
4-(4-fluorophenyl)-6-methoxy-2H-benzo[f]isoindol-1-ol
CID 54503099
2-[[4-[4-[[2-(Trifluoromethyl)phenoxy]methyl]phenyl]piperidin-3-yl]methyl]isoindole
CID 69844856
5-[(1-Ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90686906
7-Methyl-5-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90690987
Tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 90698565
2-[[4-(4-Fluorophenoxy)phenyl]methyl]-7-methyl-5-pyridin-2-ylisoindol-1-ol
CID 90700030

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 91368000) is 7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(CNCC2CCOCC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is VXPHADQJEUIWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-16-10-19(13-28-12-17-6-8-31-9-7-17)11-20-15-29(23(30)22(16)20)14-18-2-4-21(5-3-18)32-24(25,26)27/h2-5,10-11,15,17,28,30H,6-9,12-14H2,1H3.
What are the key properties of 7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 448.49 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[(oxan-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 91368000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).