3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide

C21H14ClF5N4O4 — CID 164736220

About 3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide

3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 164736220) has the molecular formula C21H14ClF5N4O4 and a molecular weight of 516.81 g/mol. Its IUPAC name is 3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
• PubChem CID: 164736220
• Molecular Formula: C21H14ClF5N4O4
• Molecular Weight: 516.81 g/mol
• Exact Mass: 516.06
• IUPAC Name: 3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
• SMILES: NC(=O)c1ccc2c(c1F)C([C@H](c1ncc(F)cc1Cl)C(F)(F)F)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C21H14ClF5N4O4/c22-10-5-7(23)6-29-16(10)14(21(25,26)27)17-13-8(1-2-9(15(13)24)18(28)33)20(35)31(17)11-3-4-12(32)30-19(11)34/h1-2,5-6,11,14,17H,3-4H2,(H2,28,33)(H,30,32,34)/t11?,14-,17?/m0/s1
• InChIKey: YJVFZWVPOZKZEV-WKXXDYOBSA-N
• XLogP: 2.76
• TPSA: 122.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.81
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
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 3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide?

The IUPAC name of 3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide (CID 164736220) is 3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide.

What is the SMILES notation for 3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide?

The canonical SMILES for 3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide is NC(=O)c1ccc2c(c1F)C([C@H](c1ncc(F)cc1Cl)C(F)(F)F)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide?

The InChIKey is YJVFZWVPOZKZEV-WKXXDYOBSA-N. The full InChI is InChI=1S/C21H14ClF5N4O4/c22-10-5-7(23)6-29-16(10)14(21(25,26)27)17-13-8(1-2-9(15(13)24)18(28)33)20(35)31(17)11-3-4-12(32)30-19(11)34/h1-2,5-6,11,14,17H,3-4H2,(H2,28,33)(H,30,32,34)/t11?,14-,17?/m0/s1.

What are the key properties of 3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide?

3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 516.81 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 164736220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).