N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide

C24H21F9N4O3S — CID 11215682

About N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide

N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide (PubChem CID 11215682) has the molecular formula C24H21F9N4O3S and a molecular weight of 616.51 g/mol. Its IUPAC name is N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide
• PubChem CID: 11215682
• Molecular Formula: C24H21F9N4O3S
• Molecular Weight: 616.51 g/mol
• Exact Mass: 616.12
• IUPAC Name: N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(CCSc2nc3cccc(C(F)(F)F)c3o2)CC1)Nc1c(C(F)(F)F)cc(O)cc1C(F)(F)F
• InChI: InChI=1S/C24H21F9N4O3S/c25-22(26,27)14-2-1-3-17-20(14)40-21(34-17)41-9-8-36-4-6-37(7-5-36)12-18(39)35-19-15(23(28,29)30)10-13(38)11-16(19)24(31,32)33/h1-3,10-11,38H,4-9,12H2,(H,35,39)
• InChIKey: PHKQBNRYWCYSMP-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 81.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.51
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide (CID 11215682) is N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide is O=C(CN1CCN(CCSc2nc3cccc(C(F)(F)F)c3o2)CC1)Nc1c(C(F)(F)F)cc(O)cc1C(F)(F)F.

What is the InChIKey of N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide?

The InChIKey is PHKQBNRYWCYSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F9N4O3S/c25-22(26,27)14-2-1-3-17-20(14)40-21(34-17)41-9-8-36-4-6-37(7-5-36)12-18(39)35-19-15(23(28,29)30)10-13(38)11-16(19)24(31,32)33/h1-3,10-11,38H,4-9,12H2,(H,35,39).

What are the key properties of N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide?

N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide has a molecular weight of 616.51 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-hydroxy-2,6-bis(trifluoromethyl)phenyl]-2-[4-[2-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 11215682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).