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

C21H16ClF3N4O4 — CID 155338753

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

N-[(1R)-1-(3-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 155338753) has the molecular formula C21H16ClF3N4O4 and a molecular weight of 480.83 g/mol. Its IUPAC name is N-[(1R)-1-(3-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide
• PubChem CID: 155338753
• Molecular Formula: C21H16ClF3N4O4
• Molecular Weight: 480.83 g/mol
• Exact Mass: 480.08
• IUPAC Name: N-[(1R)-1-(3-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide
• SMILES: O=C1CC[C@H](N2Cc3cc(C(=O)N[C@H](c4ncccc4Cl)C(F)(F)F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H16ClF3N4O4/c22-13-2-1-7-26-16(13)17(21(23,24)25)28-18(31)10-3-4-12-11(8-10)9-29(20(12)33)14-5-6-15(30)27-19(14)32/h1-4,7-8,14,17H,5-6,9H2,(H,28,31)(H,27,30,32)/t14-,17+/m0/s1
• InChIKey: DGAWFEDONPXNNP-WMLDXEAASA-N
• XLogP: 2.53
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.83
LogP ≤ 5	2.53
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-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide?

The IUPAC name of N-[(1R)-1-(3-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide (CID 155338753) is N-[(1R)-1-(3-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide.

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

The canonical SMILES for N-[(1R)-1-(3-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide is O=C1CC[C@H](N2Cc3cc(C(=O)N[C@H](c4ncccc4Cl)C(F)(F)F)ccc3C2=O)C(=O)N1.

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

The InChIKey is DGAWFEDONPXNNP-WMLDXEAASA-N. The full InChI is InChI=1S/C21H16ClF3N4O4/c22-13-2-1-7-26-16(13)17(21(23,24)25)28-18(31)10-3-4-12-11(8-10)9-29(20(12)33)14-5-6-15(30)27-19(14)32/h1-4,7-8,14,17H,5-6,9H2,(H,28,31)(H,27,30,32)/t14-,17+/m0/s1.

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

N-[(1R)-1-(3-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 480.83 g/mol, XLogP of 2.53, 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-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 155338753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).