2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C28H34F2N8O4S — CID 18659259

About 2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 18659259) has the molecular formula C28H34F2N8O4S and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 18659259
• Molecular Formula: C28H34F2N8O4S
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.24
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(S(=O)(=O)[C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1=O
• InChI: InChI=1S/C28H34F2N8O4S/c1-4-20(2)38-27(39)37(19-33-38)24-8-6-23(7-9-24)34-11-13-36(14-12-34)43(41,42)21(3)28(40,16-35-18-31-17-32-35)25-10-5-22(29)15-26(25)30/h5-10,15,17-21,40H,4,11-14,16H2,1-3H3/t20?,21-,28-/m1/s1
• InChIKey: QWEUMYRZBXNCRK-XRDBWGCYSA-N
• XLogP: 2.30
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 18659259) is 2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(S(=O)(=O)[C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is QWEUMYRZBXNCRK-XRDBWGCYSA-N. The full InChI is InChI=1S/C28H34F2N8O4S/c1-4-20(2)38-27(39)37(19-33-38)24-8-6-23(7-9-24)34-11-13-36(14-12-34)43(41,42)21(3)28(40,16-35-18-31-17-32-35)25-10-5-22(29)15-26(25)30/h5-10,15,17-21,40H,4,11-14,16H2,1-3H3/t20?,21-,28-/m1/s1.

What are the key properties of 2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 616.70 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 18659259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).