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

C25H23F3N2O2 — CID 91252713

IUPAC5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(CNCc2ccccc2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C25H23F3N2O2/c1-17-11-20(14-29-13-18-5-3-2-4-6-18)12-21-16-30(24(31)23(17)21)15-19-7-9-22(10-8-19)32-25(26,27)28/h2-12,16,29,31H,13-15H2,1H3
InChIKeyLRZABBCHPWHGFC-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.89
Rot. Bonds7

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

5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 91252713) has the molecular formula C25H23F3N2O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID91252713
Molecular FormulaC25H23F3N2O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(CNCc2ccccc2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C25H23F3N2O2/c1-17-11-20(14-29-13-18-5-3-2-4-6-18)12-21-16-30(24(31)23(17)21)15-19-7-9-22(10-8-19)32-25(26,27)28/h2-12,16,29,31H,13-15H2,1H3
InChIKeyLRZABBCHPWHGFC-UHFFFAOYSA-N
XLogP5.89
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[[3,4-Bis(4-methoxyphenyl)pyrrol-1-yl]methyl]phenol
CID 137653346
4-[4-(4-Hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137655011
4-[4-(4-Hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137656591
N-[[1-ethyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-phenylethanamine
CID 21087522
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
6-methyl-10-[4-(trifluoromethyl)phenyl]-8H-[1,3]benzodioxolo[7,6-f]isoindol-7-ol
CID 54337539
10-[4-(trifluoromethyl)phenyl]-8H-[1,3]benzodioxolo[7,6-f]isoindol-7-ol
CID 54413592
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

Frequently Asked Questions

What is the IUPAC name of 5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 91252713) is 5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(CNCc2ccccc2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is LRZABBCHPWHGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2/c1-17-11-20(14-29-13-18-5-3-2-4-6-18)12-21-16-30(24(31)23(17)21)15-19-7-9-22(10-8-19)32-25(26,27)28/h2-12,16,29,31H,13-15H2,1H3.
What are the key properties of 5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 440.47 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 91252713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).