[(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate

C32H38F6N2O6S — CID 142933938

About [(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 142933938) has the molecular formula C32H38F6N2O6S and a molecular weight of 692.72 g/mol. Its IUPAC name is [(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 142933938
• Molecular Formula: C32H38F6N2O6S
• Molecular Weight: 692.72 g/mol
• Exact Mass: 692.24
• IUPAC Name: [(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: CC(C)CN[C@@H]1CC[C@H](N2CC[C@](C[C@@H](O)c3cccc(C(F)(F)F)c3)(OC(=O)C(F)(F)F)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C32H38F6N2O6S/c1-20(2)18-39-24-11-12-26(22(16-24)19-47(44,45)25-9-4-3-5-10-25)40-14-13-30(28(40)42,46-29(43)32(36,37)38)17-27(41)21-7-6-8-23(15-21)31(33,34)35/h3-10,15,20,22,24,26-27,39,41H,11-14,16-19H2,1-2H3/t22-,24+,26-,27+,30+/m0/s1
• InChIKey: QOLOLOSZQDBRFC-NHCVYZETSA-N
• XLogP: 5.46
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.72
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 142933938) is [(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is CC(C)CN[C@@H]1CC[C@H](N2CC[C@](C[C@@H](O)c3cccc(C(F)(F)F)c3)(OC(=O)C(F)(F)F)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of [(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is QOLOLOSZQDBRFC-NHCVYZETSA-N. The full InChI is InChI=1S/C32H38F6N2O6S/c1-20(2)18-39-24-11-12-26(22(16-24)19-47(44,45)25-9-4-3-5-10-25)40-14-13-30(28(40)42,46-29(43)32(36,37)38)17-27(41)21-7-6-8-23(15-21)31(33,34)35/h3-10,15,20,22,24,26-27,39,41H,11-14,16-19H2,1-2H3/t22-,24+,26-,27+,30+/m0/s1.

What are the key properties of [(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?

[(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 692.72 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142933938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).