5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C26H33F3N4O2 — CID 91529611

IUPAC5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(N2CCN(CCCN(C)C)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C26H33F3N4O2/c1-19-15-22(32-13-11-31(12-14-32)10-4-9-30(2)3)16-21-18-33(25(34)24(19)21)17-20-5-7-23(8-6-20)35-26(27,28)29/h5-8,15-16,18,34H,4,9-14,17H2,1-3H3
InChIKeyITHQEMHUJPLKJH-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.68
Rot. Bonds8

About 5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 91529611) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID91529611
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(N2CCN(CCCN(C)C)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C26H33F3N4O2/c1-19-15-22(32-13-11-31(12-14-32)10-4-9-30(2)3)16-21-18-33(25(34)24(19)21)17-20-5-7-23(8-6-20)35-26(27,28)29/h5-8,15-16,18,34H,4,9-14,17H2,1-3H3
InChIKeyITHQEMHUJPLKJH-UHFFFAOYSA-N
XLogP4.68
TPSA44.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol with MolForge

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Related Compounds

1-[2-(Dimethylamino)ethyl]-2-[5-[4-[3-(dimethylamino)propoxy]phenyl]-3-pyridinyl]indol-5-ol
CID 44560330
(1-(3-methoxybenzyl)-3-(6-methoxypyridin-3-yl)-5-(trifluoromethyl)-1H-indol-2-yl)methanol
CID 118953471
(2S)-3-[1-[2-(diethylamino)ethyl]-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol
CID 54767842
3-(4-methoxyphenyl)-N,N-dimethyl-4-(trifluoromethyl)isoquinolin-7-amine
CID 11681742
6-[(4-Methoxyphenyl)methyl]-11-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole
CID 15240957
3-[1-[2-(Diethylamino)ethyl]-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol
CID 54767020
1-[5-(2,6-Diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol
CID 67152461
5-(2,6-Diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine
CID 67152678
1-(5-Methoxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 69145002
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
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 5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 91529611) is 5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(N2CCN(CCCN(C)C)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is ITHQEMHUJPLKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-19-15-22(32-13-11-31(12-14-32)10-4-9-30(2)3)16-21-18-33(25(34)24(19)21)17-20-5-7-23(8-6-20)35-26(27,28)29/h5-8,15-16,18,34H,4,9-14,17H2,1-3H3.
What are the key properties of 5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 490.57 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 91529611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).