2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide

C23H22F7NO4S — CID 118220745

IUPAC2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide
SMILESCNC(=O)COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H22F7NO4S/c1-31-19(32)14-35-21(22(25,26)27,23(28,29)30)16-6-4-15(5-7-16)20(12-2-3-13-20)36(33,34)18-10-8-17(24)9-11-18/h4-11H,2-3,12-14H2,1H3,(H,31,32)
InChIKeyALQDSZONPUUCNH-UHFFFAOYSA-N
MW541.49 g/mol
LogP5.15
Rot. Bonds7

About 2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide

2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide (PubChem CID 118220745) has the molecular formula C23H22F7NO4S and a molecular weight of 541.49 g/mol. Its IUPAC name is 2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide
PubChem CID118220745
Molecular FormulaC23H22F7NO4S
Molecular Weight541.49 g/mol
Exact Mass541.12
IUPAC Name2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide
SMILESCNC(=O)COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H22F7NO4S/c1-31-19(32)14-35-21(22(25,26)27,23(28,29)30)16-6-4-15(5-7-16)20(12-2-3-13-20)36(33,34)18-10-8-17(24)9-11-18/h4-11H,2-3,12-14H2,1H3,(H,31,32)
InChIKeyALQDSZONPUUCNH-UHFFFAOYSA-N
XLogP5.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide (CID 118220745) is 2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide is CNC(=O)COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide?
The InChIKey is ALQDSZONPUUCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7NO4S/c1-31-19(32)14-35-21(22(25,26)27,23(28,29)30)16-6-4-15(5-7-16)20(12-2-3-13-20)36(33,34)18-10-8-17(24)9-11-18/h4-11H,2-3,12-14H2,1H3,(H,31,32).
What are the key properties of 2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide?
2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide has a molecular weight of 541.49 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-N-methylacetamide is sourced from PubChem (CID 118220745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).