2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile

C23H24F3N3O2S — CID 19935856

About 2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile

2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile (PubChem CID 19935856) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile.

Molecular Properties

• Compound Name: 2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile
• PubChem CID: 19935856
• Molecular Formula: C23H24F3N3O2S
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.15
• IUPAC Name: 2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile
• SMILES: COC1(c2cccc(Sc3ccc(/C(C)=N\OCC#N)cc3)c2)CCN(CC(F)(F)F)C1
• InChI: InChI=1S/C23H24F3N3O2S/c1-17(28-31-13-11-27)18-6-8-20(9-7-18)32-21-5-3-4-19(14-21)22(30-2)10-12-29(15-22)16-23(24,25)26/h3-9,14H,10,12-13,15-16H2,1-2H3/b28-17-
• InChIKey: JMCKGDJXSPBHOU-QRQIAZFYSA-N
• XLogP: 5.21
• TPSA: 57.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile?

The IUPAC name of 2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile (CID 19935856) is 2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile.

What is the SMILES notation for 2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile?

The canonical SMILES for 2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile is COC1(c2cccc(Sc3ccc(/C(C)=N\OCC#N)cc3)c2)CCN(CC(F)(F)F)C1.

What is the InChIKey of 2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile?

The InChIKey is JMCKGDJXSPBHOU-QRQIAZFYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S/c1-17(28-31-13-11-27)18-6-8-20(9-7-18)32-21-5-3-4-19(14-21)22(30-2)10-12-29(15-22)16-23(24,25)26/h3-9,14H,10,12-13,15-16H2,1-2H3/b28-17-.

What are the key properties of 2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile?

2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile has a molecular weight of 463.53 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-[4-[3-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]sulfanylphenyl]ethylideneamino]oxyacetonitrile is sourced from PubChem (CID 19935856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).