4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C33H33F2N3O3 — CID 118118467

IUPAC4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cc(F)cc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C33H33F2N3O3/c1-21-5-10-30(32(39)36-21)38-19-29-28(33(38)40)3-2-4-31(29)41-20-23-8-6-22(7-9-23)18-37-13-11-24(12-14-37)25-15-26(34)17-27(35)16-25/h2-4,6-9,15-17,24,30H,1,5,10-14,18-20H2,(H,36,39)
InChIKeyHKASTYKTRBMFDY-UHFFFAOYSA-N
MW557.64 g/mol
LogP5.67
Rot. Bonds7

About 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 118118467) has the molecular formula C33H33F2N3O3 and a molecular weight of 557.64 g/mol. Its IUPAC name is 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID118118467
Molecular FormulaC33H33F2N3O3
Molecular Weight557.64 g/mol
Exact Mass557.25
IUPAC Name4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cc(F)cc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C33H33F2N3O3/c1-21-5-10-30(32(39)36-21)38-19-29-28(33(38)40)3-2-4-31(29)41-20-23-8-6-22(7-9-23)18-37-13-11-24(12-14-37)25-15-26(34)17-27(35)16-25/h2-4,6-9,15-17,24,30H,1,5,10-14,18-20H2,(H,36,39)
InChIKeyHKASTYKTRBMFDY-UHFFFAOYSA-N
XLogP5.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 118118467) is 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cc(F)cc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is HKASTYKTRBMFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O3/c1-21-5-10-30(32(39)36-21)38-19-29-28(33(38)40)3-2-4-31(29)41-20-23-8-6-22(7-9-23)18-37-13-11-24(12-14-37)25-15-26(34)17-27(35)16-25/h2-4,6-9,15-17,24,30H,1,5,10-14,18-20H2,(H,36,39).
What are the key properties of 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 557.64 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 118118467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).