N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide

C23H30F3N3O4S2 — CID 66584769

About N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide

N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide (PubChem CID 66584769) has the molecular formula C23H30F3N3O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide
• PubChem CID: 66584769
• Molecular Formula: C23H30F3N3O4S2
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.16
• IUPAC Name: N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide
• SMILES: CC(=O)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1)C(C)C
• InChI: InChI=1S/C23H30F3N3O4S2/c1-16(2)29(17(3)30)15-20-14-27(35(32,33)21-6-5-13-34-21)11-12-28(20)19-9-7-18(8-10-19)22(4,31)23(24,25)26/h5-10,13,16,20,31H,11-12,14-15H2,1-4H3/t20-,22+/m1/s1
• InChIKey: HFFPELWCPGGJFP-IRLDBZIGSA-N
• XLogP: 3.65
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide (CID 66584769) is N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide.

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

The canonical SMILES for N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide is CC(=O)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1)C(C)C.

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

The InChIKey is HFFPELWCPGGJFP-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H30F3N3O4S2/c1-16(2)29(17(3)30)15-20-14-27(35(32,33)21-6-5-13-34-21)11-12-28(20)19-9-7-18(8-10-19)22(4,31)23(24,25)26/h5-10,13,16,20,31H,11-12,14-15H2,1-4H3/t20-,22+/m1/s1.

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

N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide has a molecular weight of 533.64 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide is sourced from PubChem (CID 66584769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).