7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C21H21ClF3N3O2 — CID 91151924

IUPAC7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCN1CCN(c2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1
InChIInChI=1S/C21H21ClF3N3O2/c1-26-6-8-27(9-7-26)16-10-15-13-28(20(29)19(15)18(22)11-16)12-14-2-4-17(5-3-14)30-21(23,24)25/h2-5,10-11,13,29H,6-9,12H2,1H3
InChIKeyITJHBIWYQZYWBD-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.70
Rot. Bonds4

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

7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 91151924) has the molecular formula C21H21ClF3N3O2 and a molecular weight of 439.87 g/mol. Its IUPAC name is 7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID91151924
Molecular FormulaC21H21ClF3N3O2
Molecular Weight439.87 g/mol
Exact Mass439.13
IUPAC Name7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCN1CCN(c2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1
InChIInChI=1S/C21H21ClF3N3O2/c1-26-6-8-27(9-7-26)16-10-15-13-28(20(29)19(15)18(22)11-16)12-14-2-4-17(5-3-14)30-21(23,24)25/h2-5,10-11,13,29H,6-9,12H2,1H3
InChIKeyITJHBIWYQZYWBD-UHFFFAOYSA-N
XLogP4.70
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol with MolForge

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Related Compounds

5-Chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90703191
5-Morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90710305
2-[4-[7-Chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 90715265
7-Methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90729078
7-Chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90754498
7-Chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90762498
5-(1,3,4,6,7,8,9,9a-Octahydropyrido[1,2-a]pyrazin-2-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90771213
5-(4-Propylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90778566
5,7-Dichloro-2-[[4-(difluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90781008
Tert-butyl 4-[[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 90788071
4-[[4-[[7-Chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 90795045
7-Methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90804024

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 91151924) is 7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is CN1CCN(c2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1.
What is the InChIKey of 7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is ITJHBIWYQZYWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O2/c1-26-6-8-27(9-7-26)16-10-15-13-28(20(29)19(15)18(22)11-16)12-14-2-4-17(5-3-14)30-21(23,24)25/h2-5,10-11,13,29H,6-9,12H2,1H3.
What are the key properties of 7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 439.87 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 91151924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).