2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C30H35Cl2F3N2O6S — CID 166680013

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 166680013) has the molecular formula C30H35Cl2F3N2O6S and a molecular weight of 679.59 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 166680013
• Molecular Formula: C30H35Cl2F3N2O6S
• Molecular Weight: 679.59 g/mol
• Exact Mass: 678.15
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC(C[C@@H](C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)CS(=O)(=O)NC(=O)C(F)(F)F
• InChI: InChI=1S/C30H35Cl2F3N2O6S/c1-17(2)24(12-18(3)16-44(42,43)36-27(40)30(33,34)35)37-26(19-8-10-21(31)11-9-19)23(20-6-5-7-22(32)13-20)14-29(4,28(37)41)15-25(38)39/h5-11,13,17-18,23-24,26H,12,14-16H2,1-4H3,(H,36,40)(H,38,39)/t18?,23-,24+,26-,29-/m1/s1
• InChIKey: PLQSOWSKGWXCCB-PYPLSWBYSA-N
• XLogP: 6.59
• TPSA: 120.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.59
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 166680013) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC(C[C@@H](C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)CS(=O)(=O)NC(=O)C(F)(F)F.

What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is PLQSOWSKGWXCCB-PYPLSWBYSA-N. The full InChI is InChI=1S/C30H35Cl2F3N2O6S/c1-17(2)24(12-18(3)16-44(42,43)36-27(40)30(33,34)35)37-26(19-8-10-21(31)11-9-19)23(20-6-5-7-22(32)13-20)14-29(4,28(37)41)15-25(38)39/h5-11,13,17-18,23-24,26H,12,14-16H2,1-4H3,(H,36,40)(H,38,39)/t18?,23-,24+,26-,29-/m1/s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 679.59 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 166680013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).