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

C28H28Cl2N2O3 — CID 68000000

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-pyridin-4-ylpropyl]piperidin-3-yl]acetic acid (PubChem CID 68000000) has the molecular formula C28H28Cl2N2O3 and a molecular weight of 511.45 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-pyridin-4-ylpropyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-pyridin-4-ylpropyl]piperidin-3-yl]acetic acid
• PubChem CID: 68000000
• Molecular Formula: C28H28Cl2N2O3
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.15
• IUPAC Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-pyridin-4-ylpropyl]piperidin-3-yl]acetic acid
• SMILES: CC[C@@H](c1ccncc1)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H28Cl2N2O3/c1-3-24(18-11-13-31-14-12-18)32-26(19-7-9-21(29)10-8-19)23(20-5-4-6-22(30)15-20)16-28(2,27(32)35)17-25(33)34/h4-15,23-24,26H,3,16-17H2,1-2H3,(H,33,34)/t23-,24+,26-,28+/m1/s1
• InChIKey: YQWBAIDBNDOTEM-YPTUDWLLSA-N
• XLogP: 7.08
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-pyridin-4-ylpropyl]piperidin-3-yl]acetic acid (CID 68000000) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-pyridin-4-ylpropyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-pyridin-4-ylpropyl]piperidin-3-yl]acetic acid is CC[C@@H](c1ccncc1)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is YQWBAIDBNDOTEM-YPTUDWLLSA-N. The full InChI is InChI=1S/C28H28Cl2N2O3/c1-3-24(18-11-13-31-14-12-18)32-26(19-7-9-21(29)10-8-19)23(20-5-4-6-22(30)15-20)16-28(2,27(32)35)17-25(33)34/h4-15,23-24,26H,3,16-17H2,1-2H3,(H,33,34)/t23-,24+,26-,28+/m1/s1.

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-pyridin-4-ylpropyl]piperidin-3-yl]acetic acid has a molecular weight of 511.45 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-pyridin-4-ylpropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 68000000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).