N-[(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 155338989

About N-[(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

N-[(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 155338989) has the molecular formula C21H14ClF5N4O4 and a molecular weight of 516.81 g/mol. Its IUPAC name is N-[(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: N-[(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: 155338989
• Molecular Formula: C21H14ClF5N4O4
• Molecular Weight: 516.81 g/mol
• Exact Mass: 516.06
• IUPAC Name: N-[(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: O=C1CCC(N2Cc3c(ccc(C(=O)N[C@H](c4ncc(F)cc4Cl)C(F)(F)F)c3F)C2=O)C(=O)N1
• InChI: InChI=1S/C21H14ClF5N4O4/c22-12-5-8(23)6-28-16(12)17(21(25,26)27)30-18(33)10-2-1-9-11(15(10)24)7-31(20(9)35)13-3-4-14(32)29-19(13)34/h1-2,5-6,13,17H,3-4,7H2,(H,30,33)(H,29,32,34)/t13?,17-/m1/s1
• InChIKey: XOPSYMIFOKQTFE-LRHAYUFXSA-N
• XLogP: 2.81
• TPSA: 108.47 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	2.81
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 N-[(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 N-[(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 155338989) is N-[(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 N-[(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 N-[(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 O=C1CCC(N2Cc3c(ccc(C(=O)N[C@H](c4ncc(F)cc4Cl)C(F)(F)F)c3F)C2=O)C(=O)N1.

What is the InChIKey of N-[(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 XOPSYMIFOKQTFE-LRHAYUFXSA-N. The full InChI is InChI=1S/C21H14ClF5N4O4/c22-12-5-8(23)6-28-16(12)17(21(25,26)27)30-18(33)10-2-1-9-11(15(10)24)7-31(20(9)35)13-3-4-14(32)29-19(13)34/h1-2,5-6,13,17H,3-4,7H2,(H,30,33)(H,29,32,34)/t13?,17-/m1/s1.

What are the key properties of N-[(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?

N-[(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 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(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 155338989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).