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

C37H33F7N2O5S — CID 118217835

IUPAC1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-naphthalen-1-yloxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(Oc4cccc5ccccc45)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C37H33F7N2O5S/c1-24(47)45-20-17-26(18-21-45)33(48)46-22-19-34(23-46,52(49,50)30-15-13-29(38)14-16-30)27-9-11-28(12-10-27)35(36(39,40)41,37(42,43)44)51-32-8-4-6-25-5-2-3-7-31(25)32/h2-16,26H,17-23H2,1H3/t34-/m0/s1
InChIKeyQCGFUUMLVJRVFJ-UMSFTDKQSA-N
MW750.73 g/mol
LogP7.54
Rot. Bonds7

About 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-naphthalen-1-yloxypropan-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-naphthalen-1-yloxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 118217835) has the molecular formula C37H33F7N2O5S and a molecular weight of 750.73 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-naphthalen-1-yloxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-naphthalen-1-yloxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID118217835
Molecular FormulaC37H33F7N2O5S
Molecular Weight750.73 g/mol
Exact Mass750.20
IUPAC Name1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-naphthalen-1-yloxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(Oc4cccc5ccccc45)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C37H33F7N2O5S/c1-24(47)45-20-17-26(18-21-45)33(48)46-22-19-34(23-46,52(49,50)30-15-13-29(38)14-16-30)27-9-11-28(12-10-27)35(36(39,40)41,37(42,43)44)51-32-8-4-6-25-5-2-3-7-31(25)32/h2-16,26H,17-23H2,1H3/t34-/m0/s1
InChIKeyQCGFUUMLVJRVFJ-UMSFTDKQSA-N
XLogP7.54
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.73
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-naphthalen-1-yloxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone with MolForge

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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-naphthalen-1-yloxypropan-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-naphthalen-1-yloxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 118217835) is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-naphthalen-1-yloxypropan-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-naphthalen-1-yloxypropan-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-naphthalen-1-yloxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(Oc4cccc5ccccc45)(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-naphthalen-1-yloxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is QCGFUUMLVJRVFJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H33F7N2O5S/c1-24(47)45-20-17-26(18-21-45)33(48)46-22-19-34(23-46,52(49,50)30-15-13-29(38)14-16-30)27-9-11-28(12-10-27)35(36(39,40)41,37(42,43)44)51-32-8-4-6-25-5-2-3-7-31(25)32/h2-16,26H,17-23H2,1H3/t34-/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-naphthalen-1-yloxypropan-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-naphthalen-1-yloxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 750.73 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 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-naphthalen-1-yloxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118217835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).