7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C25H29F3N2O2 — CID 90817158

IUPAC7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(CCCC2CCNCC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C25H29F3N2O2/c1-17-13-20(4-2-3-18-9-11-29-12-10-18)14-21-16-30(24(31)23(17)21)15-19-5-7-22(8-6-19)32-25(26,27)28/h5-8,13-14,16,18,29,31H,2-4,9-12,15H2,1H3
InChIKeyRVWQIGCZKFVOEY-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.92
Rot. Bonds7

About 7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90817158) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90817158
Molecular FormulaC25H29F3N2O2
Molecular Weight446.51 g/mol
Exact Mass446.22
IUPAC Name7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(CCCC2CCNCC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C25H29F3N2O2/c1-17-13-20(4-2-3-18-9-11-29-12-10-18)14-21-16-30(24(31)23(17)21)15-19-5-7-22(8-6-19)32-25(26,27)28/h5-8,13-14,16,18,29,31H,2-4,9-12,15H2,1H3
InChIKeyRVWQIGCZKFVOEY-UHFFFAOYSA-N
XLogP5.92
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol with MolForge

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Related Compounds

1-Benzyl-3-(4-trifluoromethoxy-phenyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 11462900
4-(4-fluorophenyl)-6-methoxy-9-methyl-2H-benzo[f]isoindol-1-ol
CID 53644487
6-methoxy-4-[4-(trifluoromethoxy)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54194048
6-methoxy-4-[4-(trifluoromethyl)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54479502
4-(4-fluorophenyl)-6-methoxy-2H-benzo[f]isoindol-1-ol
CID 54503099
2-[[4-[4-[[2-(Trifluoromethyl)phenoxy]methyl]phenyl]piperidin-3-yl]methyl]isoindole
CID 69844856
2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide
CID 89401294
2-(5-fluoro-2-methoxy-3-pyridinyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 89401334
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
Tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 90698565
2-[[4-(4-Fluorophenoxy)phenyl]methyl]-7-methyl-5-pyridin-2-ylisoindol-1-ol
CID 90700030

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90817158) is 7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(CCCC2CCNCC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is RVWQIGCZKFVOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c1-17-13-20(4-2-3-18-9-11-29-12-10-18)14-21-16-30(24(31)23(17)21)15-19-5-7-22(8-6-19)32-25(26,27)28/h5-8,13-14,16,18,29,31H,2-4,9-12,15H2,1H3.
What are the key properties of 7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 446.51 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90817158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).