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

C27H25F6N5O4S — CID 3639128

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

2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3639128) has the molecular formula C27H25F6N5O4S and a molecular weight of 629.58 g/mol. Its IUPAC name is 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-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-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 3639128
• Molecular Formula: C27H25F6N5O4S
• Molecular Weight: 629.58 g/mol
• Exact Mass: 629.15
• IUPAC Name: 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCn2nc(C(F)(F)F)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C27H25F6N5O4S/c1-41-18-8-4-16(5-9-18)34-23(39)14-20-24(40)38(17-6-10-19(42-2)11-7-17)25(43)36(20)12-3-13-37-22(27(31,32)33)15-21(35-37)26(28,29)30/h4-11,15,20H,3,12-14H2,1-2H3,(H,34,39)
• InChIKey: SBBGEZKQWVHMMC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)-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-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 3639128) is 2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)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-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is SBBGEZKQWVHMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N5O4S/c1-41-18-8-4-16(5-9-18)34-23(39)14-20-24(40)38(17-6-10-19(42-2)11-7-17)25(43)36(20)12-3-13-37-22(27(31,32)33)15-21(35-37)26(28,29)30/h4-11,15,20H,3,12-14H2,1-2H3,(H,34,39).

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

2-[3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 629.58 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3639128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).