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

C28H29F3N4O2 — CID 90729078

IUPAC7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(N2CCN(CCc3ccncc3)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C28H29F3N4O2/c1-20-16-24(34-14-12-33(13-15-34)11-8-21-6-9-32-10-7-21)17-23-19-35(27(36)26(20)23)18-22-2-4-25(5-3-22)37-28(29,30)31/h2-7,9-10,16-17,19,36H,8,11-15,18H2,1H3
InChIKeyAXTXJDXQDHADMZ-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.36
Rot. Bonds7

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

7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90729078) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90729078
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(N2CCN(CCc3ccncc3)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C28H29F3N4O2/c1-20-16-24(34-14-12-33(13-15-34)11-8-21-6-9-32-10-7-21)17-23-19-35(27(36)26(20)23)18-22-2-4-25(5-3-22)37-28(29,30)31/h2-7,9-10,16-17,19,36H,8,11-15,18H2,1H3
InChIKeyAXTXJDXQDHADMZ-UHFFFAOYSA-N
XLogP5.36
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-methyl-5-[4-(2-pyridin-4-ylethyl)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
1-Benzyl-5-(3,5-difluorophenyl)-2-(4-methoxyphenyl)pyrrolo[2,3-c]pyridine
CID 135061459
1-Benzyl-2-(3,5-difluorophenyl)-5-(4-methoxyphenyl)pyrrolo[2,3-c]pyridine
CID 135061460
6-[(4-Methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole
CID 15240955
6-[(4-Methoxyphenyl)methyl]-11-(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole
CID 15240957
1-[(2-Fluorophenyl)methyl]-7-(4-methoxyphenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine
CID 67141308
1-[(3-Fluorophenyl)methyl]-7-(4-methoxyphenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine
CID 67141931
1-[(4-Fluorophenyl)methyl]-7-(4-methoxyphenyl)-2,3-dimethylpyrrolo[2,3-c]pyridine
CID 67142660
5-(2,6-Diethylphenyl)-1-[4-(difluoromethoxy)phenyl]pyrrolo[2,3-c]pyridine
CID 67152444

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90729078) is 7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(N2CCN(CCc3ccncc3)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is AXTXJDXQDHADMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-20-16-24(34-14-12-33(13-15-34)11-8-21-6-9-32-10-7-21)17-23-19-35(27(36)26(20)23)18-22-2-4-25(5-3-22)37-28(29,30)31/h2-7,9-10,16-17,19,36H,8,11-15,18H2,1H3.
What are the key properties of 7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 510.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90729078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).