2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid

C26H32F3N3O6S2 — CID 123711586

About 2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid

2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid (PubChem CID 123711586) has the molecular formula C26H32F3N3O6S2 and a molecular weight of 603.69 g/mol. Its IUPAC name is 2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid
• PubChem CID: 123711586
• Molecular Formula: C26H32F3N3O6S2
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.17
• IUPAC Name: 2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid
• SMILES: C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CN2CCOC[C@H]2CC(=O)O)cc1)C(F)(F)F
• InChI: InChI=1S/C26H32F3N3O6S2/c1-25(35,26(27,28)29)18-6-8-19(9-7-18)32-11-10-31(40(36,37)23-5-3-2-4-22(23)39)16-21(32)15-30-12-13-38-17-20(30)14-24(33)34/h2-9,20-21,35,39H,10-17H2,1H3,(H,33,34)/t20-,21+,25+/m1/s1
• InChIKey: AIFRSYSDJQPFDG-CZSZKKDXSA-N
• XLogP: 2.80
• TPSA: 110.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid?

The IUPAC name of 2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid (CID 123711586) is 2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CN2CCOC[C@H]2CC(=O)O)cc1)C(F)(F)F.

What is the InChIKey of 2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid?

The InChIKey is AIFRSYSDJQPFDG-CZSZKKDXSA-N. The full InChI is InChI=1S/C26H32F3N3O6S2/c1-25(35,26(27,28)29)18-6-8-19(9-7-18)32-11-10-31(40(36,37)23-5-3-2-4-22(23)39)16-21(32)15-30-12-13-38-17-20(30)14-24(33)34/h2-9,20-21,35,39H,10-17H2,1H3,(H,33,34)/t20-,21+,25+/m1/s1.

What are the key properties of 2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid?

2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid has a molecular weight of 603.69 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-4-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 123711586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).