7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C23H19ClF3N3O2 — CID 90885263

IUPAC7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCN(Cc1ccncc1)c1cc(Cl)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C23H19ClF3N3O2/c1-29(12-16-6-8-28-9-7-16)18-10-17-14-30(22(31)21(17)20(24)11-18)13-15-2-4-19(5-3-15)32-23(25,26)27/h2-11,14,31H,12-13H2,1H3
InChIKeyFSSZQFWSRDFAEH-UHFFFAOYSA-N
MW461.87 g/mol
LogP5.98
Rot. Bonds6

About 7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90885263) has the molecular formula C23H19ClF3N3O2 and a molecular weight of 461.87 g/mol. Its IUPAC name is 7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90885263
Molecular FormulaC23H19ClF3N3O2
Molecular Weight461.87 g/mol
Exact Mass461.11
IUPAC Name7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCN(Cc1ccncc1)c1cc(Cl)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C23H19ClF3N3O2/c1-29(12-16-6-8-28-9-7-16)18-10-17-14-30(22(31)21(17)20(24)11-18)13-15-2-4-19(5-3-15)32-23(25,26)27/h2-11,14,31H,12-13H2,1H3
InChIKeyFSSZQFWSRDFAEH-UHFFFAOYSA-N
XLogP5.98
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.87
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol with MolForge

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Related Compounds

[1-[(2-Chlorophenyl)methyl]-3-(6-methoxypyridin-3-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118967091
[1-[(2-Chlorophenyl)methyl]-3-(6-methoxypyridin-3-yl)-6-(trifluoromethoxy)indol-2-yl]methanol
CID 118971371
[1-[(3-Chlorophenyl)methyl]-3-(6-methoxypyridin-3-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118967103
[1-[(2-Chlorophenyl)methyl]-3-pyridin-4-yl-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118971160
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90885263) is 7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is CN(Cc1ccncc1)c1cc(Cl)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of 7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is FSSZQFWSRDFAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O2/c1-29(12-16-6-8-28-9-7-16)18-10-17-14-30(22(31)21(17)20(24)11-18)13-15-2-4-19(5-3-15)32-23(25,26)27/h2-11,14,31H,12-13H2,1H3.
What are the key properties of 7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 461.87 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90885263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).