1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea

C29H26F3N5O4 — CID 176565031

About 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea

1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea (PubChem CID 176565031) has the molecular formula C29H26F3N5O4 and a molecular weight of 565.55 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea
• PubChem CID: 176565031
• Molecular Formula: C29H26F3N5O4
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.19
• IUPAC Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea
• SMILES: CC(C)(NC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(-c2cnccc2C(F)(F)F)cc1
• InChI: InChI=1S/C29H26F3N5O4/c1-28(2,18-5-3-16(4-6-18)21-14-33-12-11-22(21)29(30,31)32)36-27(41)34-19-7-8-20-17(13-19)15-37(26(20)40)23-9-10-24(38)35-25(23)39/h3-8,11-14,23H,9-10,15H2,1-2H3,(H2,34,36,41)(H,35,38,39)
• InChIKey: QIHFDZJLOGXVSF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
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 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea?

The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea (CID 176565031) is 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea.

What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea?

The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea is CC(C)(NC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(-c2cnccc2C(F)(F)F)cc1.

What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea?

The InChIKey is QIHFDZJLOGXVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O4/c1-28(2,18-5-3-16(4-6-18)21-14-33-12-11-22(21)29(30,31)32)36-27(41)34-19-7-8-20-17(13-19)15-37(26(20)40)23-9-10-24(38)35-25(23)39/h3-8,11-14,23H,9-10,15H2,1-2H3,(H2,34,36,41)(H,35,38,39).

What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea?

1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea has a molecular weight of 565.55 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 176565031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).