2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid

C28H37Cl2NO3 — CID 167215958

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid (PubChem CID 167215958) has the molecular formula C28H37Cl2NO3 and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid
• PubChem CID: 167215958
• Molecular Formula: C28H37Cl2NO3
• Molecular Weight: 506.51 g/mol
• Exact Mass: 505.22
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid
• SMILES: CCC([C@H](C)C(C)(C)O)N1C[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H37Cl2NO3/c1-6-24(18(2)27(3,4)34)31-17-28(5,16-25(32)33)15-23(20-8-7-9-22(30)14-20)26(31)19-10-12-21(29)13-11-19/h7-14,18,23-24,26,34H,6,15-17H2,1-5H3,(H,32,33)/t18-,23+,24?,26+,28+/m0/s1
• InChIKey: QOALFGWCBDIMMF-HURAMGLOSA-N
• XLogP: 7.19
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid (CID 167215958) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid?

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

What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid?

The InChIKey is QOALFGWCBDIMMF-HURAMGLOSA-N. The full InChI is InChI=1S/C28H37Cl2NO3/c1-6-24(18(2)27(3,4)34)31-17-28(5,16-25(32)33)15-23(20-8-7-9-22(30)14-20)26(31)19-10-12-21(29)13-11-19/h7-14,18,23-24,26,34H,6,15-17H2,1-5H3,(H,32,33)/t18-,23+,24?,26+,28+/m0/s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid has a molecular weight of 506.51 g/mol, XLogP of 7.19, 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)-1-[(4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 167215958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).