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

C25H33F3N4O4S2 — CID 66582685

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

3-propyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one (PubChem CID 66582685) has the molecular formula C25H33F3N4O4S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 3-propyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 3-propyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one
• PubChem CID: 66582685
• Molecular Formula: C25H33F3N4O4S2
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.19
• IUPAC Name: 3-propyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one
• SMILES: CCCC1C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C25H33F3N4O4S2/c1-3-5-21-23(33)29-11-12-30(21)16-20-17-31(38(35,36)22-6-4-15-37-22)13-14-32(20)19-9-7-18(8-10-19)24(2,34)25(26,27)28/h4,6-10,15,20-21,34H,3,5,11-14,16-17H2,1-2H3,(H,29,33)/t20-,21?,24?/m0/s1
• InChIKey: ODYJWQFPYUFVMQ-MFMCRYCZSA-N
• XLogP: 3.00
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	3.00
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-propyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one?

The IUPAC name of 3-propyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one (CID 66582685) is 3-propyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one.

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

The canonical SMILES for 3-propyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one is CCCC1C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.

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

The InChIKey is ODYJWQFPYUFVMQ-MFMCRYCZSA-N. The full InChI is InChI=1S/C25H33F3N4O4S2/c1-3-5-21-23(33)29-11-12-30(21)16-20-17-31(38(35,36)22-6-4-15-37-22)13-14-32(20)19-9-7-18(8-10-19)24(2,34)25(26,27)28/h4,6-10,15,20-21,34H,3,5,11-14,16-17H2,1-2H3,(H,29,33)/t20-,21?,24?/m0/s1.

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

3-propyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one has a molecular weight of 574.69 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-propyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 66582685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).