(3S)-3-methyl-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

C23H29F3N4O4S2 — CID 66583431

About (3S)-3-methyl-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

(3S)-3-methyl-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 66583431) has the molecular formula C23H29F3N4O4S2 and a molecular weight of 546.64 g/mol. Its IUPAC name is (3S)-3-methyl-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: (3S)-3-methyl-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: 66583431
• Molecular Formula: C23H29F3N4O4S2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.16
• IUPAC Name: (3S)-3-methyl-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: C[C@H]1C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C23H29F3N4O4S2/c1-16-21(31)27-9-10-28(16)14-19-15-29(36(33,34)20-4-3-13-35-20)11-12-30(19)18-7-5-17(6-8-18)22(2,32)23(24,25)26/h3-8,13,16,19,32H,9-12,14-15H2,1-2H3,(H,27,31)/t16-,19-,22-/m0/s1
• InChIKey: OGGZUPBQGSNQNN-BPXKWBHBSA-N
• XLogP: 2.22
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	2.22
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 (3S)-3-methyl-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 (3S)-3-methyl-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 66583431) is (3S)-3-methyl-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 (3S)-3-methyl-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 (3S)-3-methyl-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 C[C@H]1C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1.

What is the InChIKey of (3S)-3-methyl-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 OGGZUPBQGSNQNN-BPXKWBHBSA-N. The full InChI is InChI=1S/C23H29F3N4O4S2/c1-16-21(31)27-9-10-28(16)14-19-15-29(36(33,34)20-4-3-13-35-20)11-12-30(19)18-7-5-17(6-8-18)22(2,32)23(24,25)26/h3-8,13,16,19,32H,9-12,14-15H2,1-2H3,(H,27,31)/t16-,19-,22-/m0/s1.

What are the key properties of (3S)-3-methyl-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?

(3S)-3-methyl-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 546.64 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-methyl-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 66583431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).