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

C21H22F3N3O2 — CID 90861329

IUPAC5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCN1CCN(c2ccc3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1
InChIInChI=1S/C21H22F3N3O2/c1-25-8-10-26(11-9-25)17-4-7-19-16(12-17)14-27(20(19)28)13-15-2-5-18(6-3-15)29-21(22,23)24/h2-7,12,14,28H,8-11,13H2,1H3
InChIKeyNZENDVBCDNKBJV-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.05
Rot. Bonds4

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

5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90861329) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90861329
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCN1CCN(c2ccc3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1
InChIInChI=1S/C21H22F3N3O2/c1-25-8-10-26(11-9-25)17-4-7-19-16(12-17)14-27(20(19)28)13-15-2-5-18(6-3-15)29-21(22,23)24/h2-7,12,14,28H,8-11,13H2,1H3
InChIKeyNZENDVBCDNKBJV-UHFFFAOYSA-N
XLogP4.05
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-4-(trifluoromethyl)phenoxy)phenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl)methanol
CID 54766868
2-[1-[4-[4-(Trifluoromethyl)phenoxy]phenyl]pyrrolo[2,3-c]pyridin-3-yl]ethanol
CID 122197912
(1-(3-methoxybenzyl)-3-(6-methoxypyridin-3-yl)-5-(trifluoromethyl)-1H-indol-2-yl)methanol
CID 118953471
[3-(6-Methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-2-yl]methanol
CID 118714106
3-(4-methoxyphenyl)-N,N-dimethyl-4-(trifluoromethyl)isoquinolin-7-amine
CID 11681742
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
1-(4-Fluorophenyl)-2-(4-methoxyphenyl)pyrrolo[2,3-c]pyridine
CID 155931289
1-Benzyl-4-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 22032970
1-[(4-Methoxyphenyl)methyl]-7-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine
CID 58149819
2-[(3,4-Dimethoxyphenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]isoindole
CID 67046338
2-[(3,4-Dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole
CID 67047141

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90861329) is 5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is CN1CCN(c2ccc3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is NZENDVBCDNKBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-25-8-10-26(11-9-25)17-4-7-19-16(12-17)14-27(20(19)28)13-15-2-5-18(6-3-15)29-21(22,23)24/h2-7,12,14,28H,8-11,13H2,1H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 405.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90861329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).