(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C26H18F7N5OS2 — CID 10304405

About (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 10304405) has the molecular formula C26H18F7N5OS2 and a molecular weight of 613.58 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 10304405
• Molecular Formula: C26H18F7N5OS2
• Molecular Weight: 613.58 g/mol
• Exact Mass: 613.08
• IUPAC Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: C[C@@H](c1nc(-c2ccc(-c3nc(C(F)(F)C(F)(F)F)cs3)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C26H18F7N5OS2/c1-14(24(39,11-38-13-34-12-35-38)18-7-6-17(27)8-19(18)28)22-36-20(9-40-22)15-2-4-16(5-3-15)23-37-21(10-41-23)25(29,30)26(31,32)33/h2-10,12-14,39H,11H2,1H3/t14-,24+/m0/s1
• InChIKey: GWAGDVIHSOYVTN-LFPIHBKWSA-N
• XLogP: 7.15
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 10304405) is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](c1nc(-c2ccc(-c3nc(C(F)(F)C(F)(F)F)cs3)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is GWAGDVIHSOYVTN-LFPIHBKWSA-N. The full InChI is InChI=1S/C26H18F7N5OS2/c1-14(24(39,11-38-13-34-12-35-38)18-7-6-17(27)8-19(18)28)22-36-20(9-40-22)15-2-4-16(5-3-15)23-37-21(10-41-23)25(29,30)26(31,32)33/h2-10,12-14,39H,11H2,1H3/t14-,24+/m0/s1.

What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 613.58 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 10304405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).