2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C26H22ClF6N5O3S — CID 16761409

About 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 16761409) has the molecular formula C26H22ClF6N5O3S and a molecular weight of 634.00 g/mol. Its IUPAC name is 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 16761409
• Molecular Formula: C26H22ClF6N5O3S
• Molecular Weight: 634.00 g/mol
• Exact Mass: 633.10
• IUPAC Name: 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCn2nc(C(F)(F)F)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C26H22ClF6N5O3S/c1-41-18-9-5-16(6-10-18)34-22(39)13-19-23(40)38(17-7-3-15(27)4-8-17)24(42)36(19)11-2-12-37-21(26(31,32)33)14-20(35-37)25(28,29)30/h3-10,14,19H,2,11-13H2,1H3,(H,34,39)
• InChIKey: DVOVHITYORQVAR-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.00
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 16761409) is 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCn2nc(C(F)(F)F)cc2C(F)(F)F)cc1.

What is the InChIKey of 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is DVOVHITYORQVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF6N5O3S/c1-41-18-9-5-16(6-10-18)34-22(39)13-19-23(40)38(17-7-3-15(27)4-8-17)24(42)36(19)11-2-12-37-21(26(31,32)33)14-20(35-37)25(28,29)30/h3-10,14,19H,2,11-13H2,1H3,(H,34,39).

What are the key properties of 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 634.00 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16761409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).