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

C27H27F3N4O2 — CID 90804024

IUPAC7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(N2CCN(Cc3cccnc3)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C27H27F3N4O2/c1-19-13-23(33-11-9-32(10-12-33)16-21-3-2-8-31-15-21)14-22-18-34(26(35)25(19)22)17-20-4-6-24(7-5-20)36-27(28,29)30/h2-8,13-15,18,35H,9-12,16-17H2,1H3
InChIKeyRASKVRSDZIOTCJ-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.32
Rot. Bonds6

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

7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90804024) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90804024
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(N2CCN(Cc3cccnc3)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C27H27F3N4O2/c1-19-13-23(33-11-9-32(10-12-33)16-21-3-2-8-31-15-21)14-22-18-34(26(35)25(19)22)17-20-4-6-24(7-5-20)36-27(28,29)30/h2-8,13-15,18,35H,9-12,16-17H2,1H3
InChIKeyRASKVRSDZIOTCJ-UHFFFAOYSA-N
XLogP5.32
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(1-(3-methoxybenzyl)-3-(6-methoxypyridin-3-yl)-5-(trifluoromethyl)-1H-indol-2-yl)methanol
CID 118953471
10-Methoxy-7-methyl-2-(2-piperidin-1-ylethyl)pyrido[4,3-c]carbazol-2-ium chloride
CID 15921305
5,9-Dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164616863
5,10-Dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164627067
6-[(4-Methoxyphenyl)methyl]-11-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole
CID 15240957
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]pyrrolo[2,3-c]pyridine
CID 67152597
5-(2,6-Diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine
CID 67152678
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
7-Methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90704649

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90804024) is 7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(N2CCN(Cc3cccnc3)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is RASKVRSDZIOTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-19-13-23(33-11-9-32(10-12-33)16-21-3-2-8-31-15-21)14-22-18-34(26(35)25(19)22)17-20-4-6-24(7-5-20)36-27(28,29)30/h2-8,13-15,18,35H,9-12,16-17H2,1H3.
What are the key properties of 7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 496.53 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90804024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).