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

C30H23F8NO4S — CID 118220852

IUPAC2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccc(-c4ncco4)c(F)c3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C30H23F8NO4S/c31-22-8-10-23(11-9-22)44(40,41)27(13-1-2-14-27)20-4-6-21(7-5-20)28(29(33,34)35,30(36,37)38)43-18-19-3-12-24(25(32)17-19)26-39-15-16-42-26/h3-12,15-17H,1-2,13-14,18H2
InChIKeyCYKAFNSPVUWKSC-UHFFFAOYSA-N
MW645.57 g/mol
LogP8.40
Rot. Bonds8

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

2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole (PubChem CID 118220852) has the molecular formula C30H23F8NO4S and a molecular weight of 645.57 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole
PubChem CID118220852
Molecular FormulaC30H23F8NO4S
Molecular Weight645.57 g/mol
Exact Mass645.12
IUPAC Name2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccc(-c4ncco4)c(F)c3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C30H23F8NO4S/c31-22-8-10-23(11-9-22)44(40,41)27(13-1-2-14-27)20-4-6-21(7-5-20)28(29(33,34)35,30(36,37)38)43-18-19-3-12-24(25(32)17-19)26-39-15-16-42-26/h3-12,15-17H,1-2,13-14,18H2
InChIKeyCYKAFNSPVUWKSC-UHFFFAOYSA-N
XLogP8.40
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.57
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole (CID 118220852) is 2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccc(-c4ncco4)c(F)c3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole?
The InChIKey is CYKAFNSPVUWKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F8NO4S/c31-22-8-10-23(11-9-22)44(40,41)27(13-1-2-14-27)20-4-6-21(7-5-20)28(29(33,34)35,30(36,37)38)43-18-19-3-12-24(25(32)17-19)26-39-15-16-42-26/h3-12,15-17H,1-2,13-14,18H2.
What are the key properties of 2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole?
2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole has a molecular weight of 645.57 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-1,3-oxazole is sourced from PubChem (CID 118220852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).