2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid

C26H28Cl2F3NO4 — CID 89481593

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid (PubChem CID 89481593) has the molecular formula C26H28Cl2F3NO4 and a molecular weight of 546.41 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid
• PubChem CID: 89481593
• Molecular Formula: C26H28Cl2F3NO4
• Molecular Weight: 546.41 g/mol
• Exact Mass: 545.13
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid
• SMILES: CC[C@@](F)(N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(O)C(F)F
• InChI: InChI=1S/C26H28Cl2F3NO4/c1-4-26(31,25(3,36)22(29)30)32-21(15-8-10-17(27)11-9-15)19(16-6-5-7-18(28)12-16)13-24(2,23(32)35)14-20(33)34/h5-12,19,21-22,36H,4,13-14H2,1-3H3,(H,33,34)/t19-,21-,24-,25?,26-/m1/s1
• InChIKey: GISCWCIYFPANBW-KFUVMBLFSA-N
• XLogP: 6.62
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.41
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid (CID 89481593) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid is CC[C@@](F)(N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(O)C(F)F.

What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid?

The InChIKey is GISCWCIYFPANBW-KFUVMBLFSA-N. The full InChI is InChI=1S/C26H28Cl2F3NO4/c1-4-26(31,25(3,36)22(29)30)32-21(15-8-10-17(27)11-9-15)19(16-6-5-7-18(28)12-16)13-24(2,23(32)35)14-20(33)34/h5-12,19,21-22,36H,4,13-14H2,1-3H3,(H,33,34)/t19-,21-,24-,25?,26-/m1/s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid has a molecular weight of 546.41 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 89481593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).