4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide

C22H21F3N4O3 — CID 121142788

About 4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide (PubChem CID 121142788) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: 4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide
• PubChem CID: 121142788
• Molecular Formula: C22H21F3N4O3
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.16
• IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide
• SMILES: O=C(CCCN1C(=O)c2ccccc2C1=O)NC1CCN(c2ccc(C(F)(F)F)cn2)C1
• InChI: InChI=1S/C22H21F3N4O3/c23-22(24,25)14-7-8-18(26-12-14)28-11-9-15(13-28)27-19(30)6-3-10-29-20(31)16-4-1-2-5-17(16)21(29)32/h1-2,4-5,7-8,12,15H,3,6,9-11,13H2,(H,27,30)
• InChIKey: CLUWSLDNGBDACS-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
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 4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide?

The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide (CID 121142788) is 4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide.

What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide?

The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide is O=C(CCCN1C(=O)c2ccccc2C1=O)NC1CCN(c2ccc(C(F)(F)F)cn2)C1.

What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide?

The InChIKey is CLUWSLDNGBDACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c23-22(24,25)14-7-8-18(26-12-14)28-11-9-15(13-28)27-19(30)6-3-10-29-20(31)16-4-1-2-5-17(16)21(29)32/h1-2,4-5,7-8,12,15H,3,6,9-11,13H2,(H,27,30).

What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide?

4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide has a molecular weight of 446.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxoisoindol-2-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]butanamide is sourced from PubChem (CID 121142788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).