[4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C24H24F5N5O4S — CID 67780080

About [4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 67780080) has the molecular formula C24H24F5N5O4S and a molecular weight of 573.54 g/mol. Its IUPAC name is [4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 67780080
• Molecular Formula: C24H24F5N5O4S
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.15
• IUPAC Name: [4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)CC[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C24H24F5N5O4S/c25-19-5-6-20(21(26)13-19)23(36,14-33-16-30-15-31-33)7-12-39(37,38)34-10-8-32(9-11-34)22(35)17-1-3-18(4-2-17)24(27,28)29/h1-6,13,15-16,36H,7-12,14H2/t23-/m0/s1
• InChIKey: DUQVRTZKGDGZFZ-QHCPKHFHSA-N
• XLogP: 2.64
• TPSA: 108.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 67780080) is [4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

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

The canonical SMILES for [4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)CC[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1.

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

The InChIKey is DUQVRTZKGDGZFZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24F5N5O4S/c25-19-5-6-20(21(26)13-19)23(36,14-33-16-30-15-31-33)7-12-39(37,38)34-10-8-32(9-11-34)22(35)17-1-3-18(4-2-17)24(27,28)29/h1-6,13,15-16,36H,7-12,14H2/t23-/m0/s1.

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

[4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 573.54 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 67780080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).