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

C25H29F3N2O2 — CID 90686906

IUPAC5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCCN1CCC(Cc2cc(C)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1
InChIInChI=1S/C25H29F3N2O2/c1-3-29-10-8-18(9-11-29)13-20-12-17(2)23-21(14-20)16-30(24(23)31)15-19-4-6-22(7-5-19)32-25(26,27)28/h4-7,12,14,16,18,31H,3,8-11,13,15H2,1-2H3
InChIKeyDIUMHHMBMHBBBW-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.88
Rot. Bonds6

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

5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90686906) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90686906
Molecular FormulaC25H29F3N2O2
Molecular Weight446.51 g/mol
Exact Mass446.22
IUPAC Name5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCCN1CCC(Cc2cc(C)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1
InChIInChI=1S/C25H29F3N2O2/c1-3-29-10-8-18(9-11-29)13-20-12-17(2)23-21(14-20)16-30(24(23)31)15-19-4-6-22(7-5-19)32-25(26,27)28/h4-7,12,14,16,18,31H,3,8-11,13,15H2,1-2H3
InChIKeyDIUMHHMBMHBBBW-UHFFFAOYSA-N
XLogP5.88
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90686906) is 5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is CCN1CCC(Cc2cc(C)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1.
What is the InChIKey of 5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is DIUMHHMBMHBBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c1-3-29-10-8-18(9-11-29)13-20-12-17(2)23-21(14-20)16-30(24(23)31)15-19-4-6-22(7-5-19)32-25(26,27)28/h4-7,12,14,16,18,31H,3,8-11,13,15H2,1-2H3.
What are the key properties of 5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 446.51 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90686906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).