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

C29H29F6N5O4S — CID 92905666

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

2-[(4S)-3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 92905666) has the molecular formula C29H29F6N5O4S and a molecular weight of 657.64 g/mol. Its IUPAC name is 2-[(4S)-3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 92905666
• Molecular Formula: C29H29F6N5O4S
• Molecular Weight: 657.64 g/mol
• Exact Mass: 657.18
• IUPAC Name: 2-[(4S)-3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCn2nc(C(F)(F)F)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C29H29F6N5O4S/c1-3-15-44-21-9-5-18(6-10-21)36-25(41)16-22-26(42)40(19-7-11-20(43-2)12-8-19)27(45)38(22)13-4-14-39-24(29(33,34)35)17-23(37-39)28(30,31)32/h5-12,17,22H,3-4,13-16H2,1-2H3,(H,36,41)/t22-/m0/s1
• InChIKey: NUTUSAIRHLPJKS-QFIPXVFZSA-N
• XLogP: 6.14
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.64
LogP ≤ 5	6.14
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-[(4S)-3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 92905666) is 2-[(4S)-3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCn2nc(C(F)(F)F)cc2C(F)(F)F)cc1.

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

The InChIKey is NUTUSAIRHLPJKS-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H29F6N5O4S/c1-3-15-44-21-9-5-18(6-10-21)36-25(41)16-22-26(42)40(19-7-11-20(43-2)12-8-19)27(45)38(22)13-4-14-39-24(29(33,34)35)17-23(37-39)28(30,31)32/h5-12,17,22H,3-4,13-16H2,1-2H3,(H,36,41)/t22-/m0/s1.

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

2-[(4S)-3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 657.64 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 92905666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).