5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium

C16H14ClF3N3O4V- — CID 156823290

About 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium

5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium (PubChem CID 156823290) has the molecular formula C16H14ClF3N3O4V- and a molecular weight of 455.70 g/mol. Its IUPAC name is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium.

Molecular Properties

• Compound Name: 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium
• PubChem CID: 156823290
• Molecular Formula: C16H14ClF3N3O4V-
• Molecular Weight: 455.70 g/mol
• Exact Mass: 455.01
• IUPAC Name: 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium
• SMILES: O=C(C(CO)C[c-]1[nH]c(=O)[nH]c1=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.[V]
• InChI: InChI=1S/C16H14ClF3N3O4.V/c17-11-2-8-5-23(4-7(8)1-10(11)16(18,19)20)14(26)9(6-24)3-12-13(25)22-15(27)21-12;/h1-2,9,24H,3-6H2,(H2,21,22,25,27);/q-1
• InChIKey: ZRVIGZSPTJIWFN-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 106.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.70
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium?

The IUPAC name of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium (CID 156823290) is 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium.

What is the SMILES notation for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium?

The canonical SMILES for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium is O=C(C(CO)C[c-]1[nH]c(=O)[nH]c1=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.[V].

What is the InChIKey of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium?

The InChIKey is ZRVIGZSPTJIWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N3O4.V/c17-11-2-8-5-23(4-7(8)1-10(11)16(18,19)20)14(26)9(6-24)3-12-13(25)22-15(27)21-12;/h1-2,9,24H,3-6H2,(H2,21,22,25,27);/q-1;.

What are the key properties of 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium?

5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium has a molecular weight of 455.70 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(hydroxymethyl)-3-oxopropyl]imidazolidin-5-ide-2,4-dione;vanadium is sourced from PubChem (CID 156823290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).