1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C27H27F7N2O5S — CID 118208112

About 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 118208112) has the molecular formula C27H27F7N2O5S and a molecular weight of 624.58 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
• PubChem CID: 118208112
• Molecular Formula: C27H27F7N2O5S
• Molecular Weight: 624.58 g/mol
• Exact Mass: 624.15
• IUPAC Name: 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C27H27F7N2O5S/c1-17(37)35-13-10-18(11-14-35)23(38)36-15-12-24(16-36,42(40,41)22-8-6-21(28)7-9-22)19-2-4-20(5-3-19)25(39,26(29,30)31)27(32,33)34/h2-9,18,39H,10-16H2,1H3/t24-/m0/s1
• InChIKey: KJQFBTHRWLTPCF-DEOSSOPVSA-N
• XLogP: 4.30
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.58
LogP ≤ 5	4.30
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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 118208112) is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(O)(C(F)(F)F)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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?

The InChIKey is KJQFBTHRWLTPCF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27F7N2O5S/c1-17(37)35-13-10-18(11-14-35)23(38)36-15-12-24(16-36,42(40,41)22-8-6-21(28)7-9-22)19-2-4-20(5-3-19)25(39,26(29,30)31)27(32,33)34/h2-9,18,39H,10-16H2,1H3/t24-/m0/s1.

What are the key properties of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?

1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 624.58 g/mol, XLogP of 4.30, 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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118208112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).