4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine

C28H25F9N2OS — CID 91514163

About 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine

4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine (PubChem CID 91514163) has the molecular formula C28H25F9N2OS and a molecular weight of 608.57 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine.

Molecular Properties

• Compound Name: 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine
• PubChem CID: 91514163
• Molecular Formula: C28H25F9N2OS
• Molecular Weight: 608.57 g/mol
• Exact Mass: 608.15
• IUPAC Name: 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NS1
• InChI: InChI=1S/C28H25F9N2OS/c1-15(2)16-4-7-25(40-3)23(11-16)22-6-5-19(26(29,30)31)10-18(22)13-39-14-24(38-41-39)17-8-20(27(32,33)34)12-21(9-17)28(35,36)37/h4-12,15,24,38H,13-14H2,1-3H3
• InChIKey: RZSXFFNRGLZXLM-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine?

The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine (CID 91514163) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine.

What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine?

The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NS1.

What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine?

The InChIKey is RZSXFFNRGLZXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F9N2OS/c1-15(2)16-4-7-25(40-3)23(11-16)22-6-5-19(26(29,30)31)10-18(22)13-39-14-24(38-41-39)17-8-20(27(32,33)34)12-21(9-17)28(35,36)37/h4-12,15,24,38H,13-14H2,1-3H3.

What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine?

4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine has a molecular weight of 608.57 g/mol, XLogP of 9.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine is sourced from PubChem (CID 91514163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).