3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one

C24H31F3N4O4S2 — CID 66583193

About 3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one

3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one (PubChem CID 66583193) has the molecular formula C24H31F3N4O4S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
• PubChem CID: 66583193
• Molecular Formula: C24H31F3N4O4S2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.17
• IUPAC Name: 3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
• SMILES: CC1(C)C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C24H31F3N4O4S2/c1-22(2)21(32)28-10-11-29(22)15-19-16-30(37(34,35)20-5-4-14-36-20)12-13-31(19)18-8-6-17(7-9-18)23(3,33)24(25,26)27/h4-9,14,19,33H,10-13,15-16H2,1-3H3,(H,28,32)/t19-,23-/m0/s1
• InChIKey: HHOZFCIJIJWDNX-CVDCTZTESA-N
• XLogP: 2.61
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one?

The IUPAC name of 3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one (CID 66583193) is 3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one.

What is the SMILES notation for 3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one?

The canonical SMILES for 3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one is CC1(C)C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1.

What is the InChIKey of 3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one?

The InChIKey is HHOZFCIJIJWDNX-CVDCTZTESA-N. The full InChI is InChI=1S/C24H31F3N4O4S2/c1-22(2)21(32)28-10-11-29(22)15-19-16-30(37(34,35)20-5-4-14-36-20)12-13-31(19)18-8-6-17(7-9-18)23(3,33)24(25,26)27/h4-9,14,19,33H,10-13,15-16H2,1-3H3,(H,28,32)/t19-,23-/m0/s1.

What are the key properties of 3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one?

3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one has a molecular weight of 560.66 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 66583193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).