2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole

C28H26F6N4OS — CID 59921151

About 2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole

2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole (PubChem CID 59921151) has the molecular formula C28H26F6N4OS and a molecular weight of 580.60 g/mol. Its IUPAC name is 2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole
• PubChem CID: 59921151
• Molecular Formula: C28H26F6N4OS
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.17
• IUPAC Name: 2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole
• SMILES: CC(C)[C@@](Cc1nc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)cs1)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C28H26F6N4OS/c1-18(2)27(14-38-17-35-16-36-38,23-10-6-20(29)11-24(23)30)12-25-37-21(13-40-25)7-3-19-4-8-22(9-5-19)39-15-28(33,34)26(31)32/h3-11,13,16-18,26H,12,14-15H2,1-2H3/b7-3+/t27-/m1/s1
• InChIKey: JRTCYWCHTRMUGS-XGUNSXMVSA-N
• XLogP: 7.30
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole?

The IUPAC name of 2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole (CID 59921151) is 2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole.

What is the SMILES notation for 2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole?

The canonical SMILES for 2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole is CC(C)[C@@](Cc1nc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)cs1)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole?

The InChIKey is JRTCYWCHTRMUGS-XGUNSXMVSA-N. The full InChI is InChI=1S/C28H26F6N4OS/c1-18(2)27(14-38-17-35-16-36-38,23-10-6-20(29)11-24(23)30)12-25-37-21(13-40-25)7-3-19-4-8-22(9-5-19)39-15-28(33,34)26(31)32/h3-11,13,16-18,26H,12,14-15H2,1-2H3/b7-3+/t27-/m1/s1.

What are the key properties of 2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole?

2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole has a molecular weight of 580.60 g/mol, XLogP of 7.30, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole is sourced from PubChem (CID 59921151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).