4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole

C26H24F7NO4S — CID 118221007

IUPAC4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H24F7NO4S/c1-16-22(17(2)38-34-16)15-37-24(25(28,29)30,26(31,32)33)19-7-5-18(6-8-19)23(13-3-4-14-23)39(35,36)21-11-9-20(27)10-12-21/h5-12H,3-4,13-15H2,1-2H3
InChIKeyZSKXQRLXSYSGCU-UHFFFAOYSA-N
MW579.53 g/mol
LogP7.21
Rot. Bonds7

About 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole

4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118221007) has the molecular formula C26H24F7NO4S and a molecular weight of 579.53 g/mol. Its IUPAC name is 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID118221007
Molecular FormulaC26H24F7NO4S
Molecular Weight579.53 g/mol
Exact Mass579.13
IUPAC Name4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H24F7NO4S/c1-16-22(17(2)38-34-16)15-37-24(25(28,29)30,26(31,32)33)19-7-5-18(6-8-19)23(13-3-4-14-23)39(35,36)21-11-9-20(27)10-12-21/h5-12H,3-4,13-15H2,1-2H3
InChIKeyZSKXQRLXSYSGCU-UHFFFAOYSA-N
XLogP7.21
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.53
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole (CID 118221007) is 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ZSKXQRLXSYSGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7NO4S/c1-16-22(17(2)38-34-16)15-37-24(25(28,29)30,26(31,32)33)19-7-5-18(6-8-19)23(13-3-4-14-23)39(35,36)21-11-9-20(27)10-12-21/h5-12H,3-4,13-15H2,1-2H3.
What are the key properties of 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole?
4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 579.53 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118221007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).