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

C21H15ClF4N4O4 — CID 155338858

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

N-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 155338858) has the molecular formula C21H15ClF4N4O4 and a molecular weight of 498.82 g/mol. Its IUPAC name is N-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
• PubChem CID: 155338858
• Molecular Formula: C21H15ClF4N4O4
• Molecular Weight: 498.82 g/mol
• Exact Mass: 498.07
• IUPAC Name: N-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
• SMILES: O=C1CCC(N2Cc3cc(C(=O)NC(c4ncc(F)cc4Cl)C(F)(F)F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H15ClF4N4O4/c22-13-6-11(23)7-27-16(13)17(21(24,25)26)29-18(32)9-1-2-12-10(5-9)8-30(20(12)34)14-3-4-15(31)28-19(14)33/h1-2,5-7,14,17H,3-4,8H2,(H,29,32)(H,28,31,33)
• InChIKey: CVBMZONJIWZEFY-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.82
LogP ≤ 5	2.67
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-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

The IUPAC name of N-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (CID 155338858) is N-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

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

The canonical SMILES for N-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is O=C1CCC(N2Cc3cc(C(=O)NC(c4ncc(F)cc4Cl)C(F)(F)F)ccc3C2=O)C(=O)N1.

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

The InChIKey is CVBMZONJIWZEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N4O4/c22-13-6-11(23)7-27-16(13)17(21(24,25)26)29-18(32)9-1-2-12-10(5-9)8-30(20(12)34)14-3-4-15(31)28-19(14)33/h1-2,5-7,14,17H,3-4,8H2,(H,29,32)(H,28,31,33).

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

N-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 498.82 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 155338858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).