2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one

C28H30F3N3O3 — CID 118118538

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H30F3N3O3/c1-18-5-10-24(26(35)32-18)34-16-23-22(27(34)36)3-2-4-25(23)37-17-20-8-6-19(7-9-20)15-33-13-11-21(12-14-33)28(29,30)31/h2-4,6-9,21,24H,1,5,10-17H2,(H,32,35)
InChIKeyURFBTXFGWUKSHE-UHFFFAOYSA-N
MW513.56 g/mol
LogP4.79
Rot. Bonds6

About 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 118118538) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID118118538
Molecular FormulaC28H30F3N3O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H30F3N3O3/c1-18-5-10-24(26(35)32-18)34-16-23-22(27(34)36)3-2-4-25(23)37-17-20-8-6-19(7-9-20)15-33-13-11-21(12-14-33)28(29,30)31/h2-4,6-9,21,24H,1,5,10-17H2,(H,32,35)
InChIKeyURFBTXFGWUKSHE-UHFFFAOYSA-N
XLogP4.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 118118538) is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is URFBTXFGWUKSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c1-18-5-10-24(26(35)32-18)34-16-23-22(27(34)36)3-2-4-25(23)37-17-20-8-6-19(7-9-20)15-33-13-11-21(12-14-33)28(29,30)31/h2-4,6-9,21,24H,1,5,10-17H2,(H,32,35).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 513.56 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 118118538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).