(2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C25H30F5N3O3S2 — CID 123459864

About (2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 123459864) has the molecular formula C25H30F5N3O3S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 123459864
• Molecular Formula: C25H30F5N3O3S2
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.16
• IUPAC Name: (2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
• SMILES: C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CN2CCC(F)(F)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C25H30F5N3O3S2/c1-23(34,25(28,29)30)18-6-8-19(9-7-18)33-15-14-32(38(35,36)22-5-3-2-4-21(22)37)17-20(33)16-31-12-10-24(26,27)11-13-31/h2-9,20,34,37H,10-17H2,1H3/t20-,23-/m0/s1
• InChIKey: KPWPZLJNYIDEOT-REWPJTCUSA-N
• XLogP: 4.36
• TPSA: 64.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of (2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 123459864) is (2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for (2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for (2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CN2CCC(F)(F)CC2)cc1)C(F)(F)F.

What is the InChIKey of (2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is KPWPZLJNYIDEOT-REWPJTCUSA-N. The full InChI is InChI=1S/C25H30F5N3O3S2/c1-23(34,25(28,29)30)18-6-8-19(9-7-18)33-15-14-32(38(35,36)22-5-3-2-4-21(22)37)17-20(33)16-31-12-10-24(26,27)11-13-31/h2-9,20,34,37H,10-17H2,1H3/t20-,23-/m0/s1.

What are the key properties of (2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

(2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 579.66 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 123459864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).