[[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile

C31H33ClF3IN4O2 — CID 143702873

About [[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile

[[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile (PubChem CID 143702873) has the molecular formula C31H33ClF3IN4O2 and a molecular weight of 712.98 g/mol. Its IUPAC name is [[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile.

Molecular Properties

• Compound Name: [[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile
• PubChem CID: 143702873
• Molecular Formula: C31H33ClF3IN4O2
• Molecular Weight: 712.98 g/mol
• Exact Mass: 712.13
• IUPAC Name: [[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile
• SMILES: CCI(C#N)C1N(CCN2CCOCC2)CC(c2cccc(C(F)(F)F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C31H33ClF3IN4O2/c1-2-36(22-37)30-39(15-14-38-16-18-41-19-17-38)21-29(23-4-3-5-24(20-23)31(33,34)35)40(30)26-8-12-28(13-9-26)42-27-10-6-25(32)7-11-27/h3-13,20,29-30H,2,14-19,21H2,1H3
• InChIKey: VLLJLDLUIFIWMT-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 51.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.98
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile?

The IUPAC name of [[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile (CID 143702873) is [[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile.

What is the SMILES notation for [[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile?

The canonical SMILES for [[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile is CCI(C#N)C1N(CCN2CCOCC2)CC(c2cccc(C(F)(F)F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of [[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile?

The InChIKey is VLLJLDLUIFIWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3IN4O2/c1-2-36(22-37)30-39(15-14-38-16-18-41-19-17-38)21-29(23-4-3-5-24(20-23)31(33,34)35)40(30)26-8-12-28(13-9-26)42-27-10-6-25(32)7-11-27/h3-13,20,29-30H,2,14-19,21H2,1H3.

What are the key properties of [[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile?

[[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile has a molecular weight of 712.98 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[4-(4-chlorophenoxy)phenyl]-1-(2-morpholin-4-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-yl]-ethyl-λ3-iodanyl]formonitrile is sourced from PubChem (CID 143702873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).