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

C21H22F3N3O2 — CID 90984532

IUPAC7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(N2CCNCC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C21H22F3N3O2/c1-14-10-17(26-8-6-25-7-9-26)11-16-13-27(20(28)19(14)16)12-15-2-4-18(5-3-15)29-21(22,23)24/h2-5,10-11,13,25,28H,6-9,12H2,1H3
InChIKeyNGJGSTWFZKCGOC-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.01
Rot. Bonds4

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

7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90984532) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90984532
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(N2CCNCC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C21H22F3N3O2/c1-14-10-17(26-8-6-25-7-9-26)11-16-13-27(20(28)19(14)16)12-15-2-4-18(5-3-15)29-21(22,23)24/h2-5,10-11,13,25,28H,6-9,12H2,1H3
InChIKeyNGJGSTWFZKCGOC-UHFFFAOYSA-N
XLogP4.01
TPSA49.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90984532) is 7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(N2CCNCC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is NGJGSTWFZKCGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-14-10-17(26-8-6-25-7-9-26)11-16-13-27(20(28)19(14)16)12-15-2-4-18(5-3-15)29-21(22,23)24/h2-5,10-11,13,25,28H,6-9,12H2,1H3.
What are the key properties of 7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 405.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-piperazin-1-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90984532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).