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

C28H27ClF3N3O2 — CID 90869001

IUPAC7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESOc1c2c(Cl)cc(CC3CCN(Cc4ccncc4)CC3)cc2cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H27ClF3N3O2/c29-25-15-22(13-19-7-11-34(12-8-19)16-21-5-9-33-10-6-21)14-23-18-35(27(36)26(23)25)17-20-1-3-24(4-2-20)37-28(30,31)32/h1-6,9-10,14-15,18-19,36H,7-8,11-13,16-17H2
InChIKeyPNLVAFIBPYJSPS-UHFFFAOYSA-N
MW529.99 g/mol
LogP6.80
Rot. Bonds7

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

7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90869001) has the molecular formula C28H27ClF3N3O2 and a molecular weight of 529.99 g/mol. Its IUPAC name is 7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90869001
Molecular FormulaC28H27ClF3N3O2
Molecular Weight529.99 g/mol
Exact Mass529.17
IUPAC Name7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESOc1c2c(Cl)cc(CC3CCN(Cc4ccncc4)CC3)cc2cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H27ClF3N3O2/c29-25-15-22(13-19-7-11-34(12-8-19)16-21-5-9-33-10-6-21)14-23-18-35(27(36)26(23)25)17-20-1-3-24(4-2-20)37-28(30,31)32/h1-6,9-10,14-15,18-19,36H,7-8,11-13,16-17H2
InChIKeyPNLVAFIBPYJSPS-UHFFFAOYSA-N
XLogP6.80
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.99
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(2-Chloro-4-methoxy-phenyl)-1,1,1-trifluoro-2-isoquinolin-5-yl-butan-2-ol
CID 57421300
1-(3-chloro-5-methylphenyl)-1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]
CID 68206924
[4-[3-Chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate
CID 90214731
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
5-Chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90703191
7-Methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90705666
Tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate
CID 90708095
7-Methyl-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90714114
7-Chloro-2-[(4-fluorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]isoindol-1-ol
CID 90719863
7-Methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90724446

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90869001) is 7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Oc1c2c(Cl)cc(CC3CCN(Cc4ccncc4)CC3)cc2cn1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is PNLVAFIBPYJSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O2/c29-25-15-22(13-19-7-11-34(12-8-19)16-21-5-9-33-10-6-21)14-23-18-35(27(36)26(23)25)17-20-1-3-24(4-2-20)37-28(30,31)32/h1-6,9-10,14-15,18-19,36H,7-8,11-13,16-17H2.
What are the key properties of 7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 529.99 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90869001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).