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

C33H33F2N3O3 — CID 118118568

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

4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (PubChem CID 118118568) has the molecular formula C33H33F2N3O3 and a molecular weight of 557.64 g/mol. Its IUPAC name is 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
• PubChem CID: 118118568
• Molecular Formula: C33H33F2N3O3
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.25
• IUPAC Name: 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
• SMILES: C=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H33F2N3O3/c1-21-5-12-30(32(39)36-21)38-19-28-27(33(38)40)3-2-4-31(28)41-20-23-8-6-22(7-9-23)18-37-15-13-24(14-16-37)26-11-10-25(34)17-29(26)35/h2-4,6-11,17,24,30H,1,5,12-16,18-20H2,(H,36,39)/t30-/m0/s1
• InChIKey: NRTBRJGUYLOLPI-PMERELPUSA-N
• XLogP: 5.67
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

The IUPAC name of 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (CID 118118568) is 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

What is the SMILES notation for 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

The canonical SMILES for 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is C=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

The InChIKey is NRTBRJGUYLOLPI-PMERELPUSA-N. The full InChI is InChI=1S/C33H33F2N3O3/c1-21-5-12-30(32(39)36-21)38-19-28-27(33(38)40)3-2-4-31(28)41-20-23-8-6-22(7-9-23)18-37-15-13-24(14-16-37)26-11-10-25(34)17-29(26)35/h2-4,6-11,17,24,30H,1,5,12-16,18-20H2,(H,36,39)/t30-/m0/s1.

What are the key properties of 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-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-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 118118568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).