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

C21H23F3N2O3 — CID 90853100

IUPAC5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(CNCC(C)O)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C21H23F3N2O3/c1-13-7-16(10-25-9-14(2)27)8-17-12-26(20(28)19(13)17)11-15-3-5-18(6-4-15)29-21(22,23)24/h3-8,12,14,25,27-28H,9-11H2,1-2H3
InChIKeyXOBDVASIHFYVNJ-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.07
Rot. Bonds7

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

5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90853100) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90853100
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(CNCC(C)O)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C21H23F3N2O3/c1-13-7-16(10-25-9-14(2)27)8-17-12-26(20(28)19(13)17)11-15-3-5-18(6-4-15)29-21(22,23)24/h3-8,12,14,25,27-28H,9-11H2,1-2H3
InChIKeyXOBDVASIHFYVNJ-UHFFFAOYSA-N
XLogP4.07
TPSA66.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90853100) is 5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(CNCC(C)O)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is XOBDVASIHFYVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-13-7-16(10-25-9-14(2)27)8-17-12-26(20(28)19(13)17)11-15-3-5-18(6-4-15)29-21(22,23)24/h3-8,12,14,25,27-28H,9-11H2,1-2H3.
What are the key properties of 5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 408.42 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90853100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).