N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide

C22H25F6N3OS — CID 87365465

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide (PubChem CID 87365465) has the molecular formula C22H25F6N3OS and a molecular weight of 493.52 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide
• PubChem CID: 87365465
• Molecular Formula: C22H25F6N3OS
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.16
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide
• SMILES: O=C(CC1CS/C(=N\C2CCCCC2)N1C1CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H25F6N3OS/c23-21(24,25)13-8-14(22(26,27)28)10-16(9-13)29-19(32)11-18-12-33-20(31(18)17-6-7-17)30-15-4-2-1-3-5-15/h8-10,15,17-18H,1-7,11-12H2,(H,29,32)/b30-20-
• InChIKey: LHYJKKXPKQGZKZ-COEJQBHMSA-N
• XLogP: 6.32
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide?

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide (CID 87365465) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide.

What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide?

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide is O=C(CC1CS/C(=N\C2CCCCC2)N1C1CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide?

The InChIKey is LHYJKKXPKQGZKZ-COEJQBHMSA-N. The full InChI is InChI=1S/C22H25F6N3OS/c23-21(24,25)13-8-14(22(26,27)28)10-16(9-13)29-19(32)11-18-12-33-20(31(18)17-6-7-17)30-15-4-2-1-3-5-15/h8-10,15,17-18H,1-7,11-12H2,(H,29,32)/b30-20-.

What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide?

N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide has a molecular weight of 493.52 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-cyclohexylimino-3-cyclopropyl-1,3-thiazolidin-4-yl)acetamide is sourced from PubChem (CID 87365465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).