3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol

C26H24F7NO5S — CID 123681188

IUPAC3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol
SMILESCc1noc(C)c1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCC(O)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H24F7NO5S/c1-15-22(16(2)39-34-15)14-38-24(25(28,29)30,26(31,32)33)18-5-3-17(4-6-18)23(12-11-20(35)13-23)40(36,37)21-9-7-19(27)8-10-21/h3-10,20,35H,11-14H2,1-2H3
InChIKeySGQJMZBGGRMJBG-UHFFFAOYSA-N
MW595.53 g/mol
LogP6.18
Rot. Bonds7

About 3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol

3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol (PubChem CID 123681188) has the molecular formula C26H24F7NO5S and a molecular weight of 595.53 g/mol. Its IUPAC name is 3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol.

Molecular Properties

Compound Name3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol
PubChem CID123681188
Molecular FormulaC26H24F7NO5S
Molecular Weight595.53 g/mol
Exact Mass595.13
IUPAC Name3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol
SMILESCc1noc(C)c1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCC(O)C2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H24F7NO5S/c1-15-22(16(2)39-34-15)14-38-24(25(28,29)30,26(31,32)33)18-5-3-17(4-6-18)23(12-11-20(35)13-23)40(36,37)21-9-7-19(27)8-10-21/h3-10,20,35H,11-14H2,1-2H3
InChIKeySGQJMZBGGRMJBG-UHFFFAOYSA-N
XLogP6.18
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol?
The IUPAC name of 3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol (CID 123681188) is 3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol.
What is the SMILES notation for 3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol?
The canonical SMILES for 3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol is Cc1noc(C)c1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCC(O)C2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol?
The InChIKey is SGQJMZBGGRMJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7NO5S/c1-15-22(16(2)39-34-15)14-38-24(25(28,29)30,26(31,32)33)18-5-3-17(4-6-18)23(12-11-20(35)13-23)40(36,37)21-9-7-19(27)8-10-21/h3-10,20,35H,11-14H2,1-2H3.
What are the key properties of 3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol?
3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol has a molecular weight of 595.53 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentan-1-ol is sourced from PubChem (CID 123681188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).