(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one

C26H33Cl2NO3S — CID 175893562

About (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one

(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one (PubChem CID 175893562) has the molecular formula C26H33Cl2NO3S and a molecular weight of 511.53 g/mol. Its IUPAC name is (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one
• PubChem CID: 175893562
• Molecular Formula: C26H33Cl2NO3S
• Molecular Weight: 511.53 g/mol
• Exact Mass: 510.16
• IUPAC Name: (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one
• SMILES: [2H]C(C(C)C)[C@@H](N1C(=O)[C@H](C)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C26H33Cl2NO3S/c1-16(2)13-24(33(31,32)17(3)4)29-25(19-9-11-21(27)12-10-19)23(14-18(5)26(29)30)20-7-6-8-22(28)15-20/h6-12,15-18,23-25H,13-14H2,1-5H3/t18-,23-,24+,25-/m1/s1/i13D/t13?,18-,23-,24+,25-
• InChIKey: NMOFNCKGOYDMMX-AGHWJZKUSA-N
• XLogP: 6.88
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one?

The IUPAC name of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one (CID 175893562) is (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one.

What is the SMILES notation for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one?

The canonical SMILES for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one is [2H]C(C(C)C)[C@@H](N1C(=O)[C@H](C)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(=O)(=O)C(C)C.

What is the InChIKey of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one?

The InChIKey is NMOFNCKGOYDMMX-AGHWJZKUSA-N. The full InChI is InChI=1S/C26H33Cl2NO3S/c1-16(2)13-24(33(31,32)17(3)4)29-25(19-9-11-21(27)12-10-19)23(14-18(5)26(29)30)20-7-6-8-22(28)15-20/h6-12,15-18,23-25H,13-14H2,1-5H3/t18-,23-,24+,25-/m1/s1/i13D/t13?,18-,23-,24+,25-.

What are the key properties of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one?

(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one has a molecular weight of 511.53 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-deuterio-3-methyl-1-propan-2-ylsulfonylbutyl]-3-methylpiperidin-2-one is sourced from PubChem (CID 175893562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).