N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H19ClF3N5O3 — CID 5176290

About N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 5176290) has the molecular formula C25H19ClF3N5O3 and a molecular weight of 529.91 g/mol. Its IUPAC name is N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 5176290
• Molecular Formula: C25H19ClF3N5O3
• Molecular Weight: 529.91 g/mol
• Exact Mass: 529.11
• IUPAC Name: N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(/N=C1\c2ccccc2CN1c1ncc(C(F)(F)F)cc1Cl)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H19ClF3N5O3/c26-19-12-17(25(27,28)29)13-30-23(19)33-14-16-5-1-2-6-18(16)22(33)31-24(35)15-7-8-20(21(11-15)34(36)37)32-9-3-4-10-32/h1-2,5-8,11-13H,3-4,9-10,14H2/b31-22+
• InChIKey: CQBGHLRPUSPHHY-DFKUXCBWSA-N
• XLogP: 5.87
• TPSA: 91.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.91
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 5176290) is N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(/N=C1\c2ccccc2CN1c1ncc(C(F)(F)F)cc1Cl)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is CQBGHLRPUSPHHY-DFKUXCBWSA-N. The full InChI is InChI=1S/C25H19ClF3N5O3/c26-19-12-17(25(27,28)29)13-30-23(19)33-14-16-5-1-2-6-18(16)22(33)31-24(35)15-7-8-20(21(11-15)34(36)37)32-9-3-4-10-32/h1-2,5-8,11-13H,3-4,9-10,14H2/b31-22+.

What are the key properties of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 529.91 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 5176290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).