(3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C35H35F2N3O4 — CID 130311958

About (3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 130311958) has the molecular formula C35H35F2N3O4 and a molecular weight of 599.68 g/mol. Its IUPAC name is (3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 130311958
• Molecular Formula: C35H35F2N3O4
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.26
• IUPAC Name: (3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5C5CC5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C35H35F2N3O4/c36-25-10-11-26(29(37)17-25)24-14-15-39(31(16-24)23-8-9-23)18-21-4-6-22(7-5-21)20-44-32-3-1-2-27-28(32)19-40(35(27)43)30-12-13-33(41)38-34(30)42/h1-7,10-11,17,23-24,30-31H,8-9,12-16,18-20H2,(H,38,41,42)/t24?,30-,31?/m0/s1
• InChIKey: KAKWIUWHGFRTGD-PDKBHGNOSA-N
• XLogP: 5.46
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 130311958) is (3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5C5CC5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KAKWIUWHGFRTGD-PDKBHGNOSA-N. The full InChI is InChI=1S/C35H35F2N3O4/c36-25-10-11-26(29(37)17-25)24-14-15-39(31(16-24)23-8-9-23)18-21-4-6-22(7-5-21)20-44-32-3-1-2-27-28(32)19-40(35(27)43)30-12-13-33(41)38-34(30)42/h1-7,10-11,17,23-24,30-31H,8-9,12-16,18-20H2,(H,38,41,42)/t24?,30-,31?/m0/s1.

What are the key properties of (3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 599.68 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 130311958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).