1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone

C31H31F4N3O5S — CID 118207899

About 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone

1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (PubChem CID 118207899) has the molecular formula C31H31F4N3O5S and a molecular weight of 633.66 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 118207899
• Molecular Formula: C31H31F4N3O5S
• Molecular Weight: 633.66 g/mol
• Exact Mass: 633.19
• IUPAC Name: 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C(=O)N2CC[C@](c3ccc(C(O)(c4ccccc4)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C31H31F4N3O5S/c1-22(39)36-17-19-37(20-18-36)28(40)38-16-15-29(21-38,44(42,43)27-13-11-26(32)12-14-27)23-7-9-25(10-8-23)30(41,31(33,34)35)24-5-3-2-4-6-24/h2-14,41H,15-21H2,1H3/t29-,30?/m0/s1
• InChIKey: LZAFEAFNWHEHRF-UFXYQILXSA-N
• XLogP: 4.28
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone (CID 118207899) is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)N2CC[C@](c3ccc(C(O)(c4ccccc4)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.

What is the InChIKey of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is LZAFEAFNWHEHRF-UFXYQILXSA-N. The full InChI is InChI=1S/C31H31F4N3O5S/c1-22(39)36-17-19-37(20-18-36)28(40)38-16-15-29(21-38,44(42,43)27-13-11-26(32)12-14-27)23-7-9-25(10-8-23)30(41,31(33,34)35)24-5-3-2-4-6-24/h2-14,41H,15-21H2,1H3/t29-,30?/m0/s1.

What are the key properties of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone?

1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 633.66 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118207899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).