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

C28H24F7NO4S — CID 118220703

IUPAC4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide
SMILESNC(=O)c1ccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H24F7NO4S/c29-22-11-13-23(14-12-22)41(38,39)25(15-1-2-16-25)20-7-9-21(10-8-20)26(27(30,31)32,28(33,34)35)40-17-18-3-5-19(6-4-18)24(36)37/h3-14H,1-2,15-17H2,(H2,36,37)
InChIKeyRQJLLBFLPXKKDO-UHFFFAOYSA-N
MW603.56 g/mol
LogP6.70
Rot. Bonds8

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

4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide (PubChem CID 118220703) has the molecular formula C28H24F7NO4S and a molecular weight of 603.56 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]benzamide.

Molecular Properties

Compound Name4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide
PubChem CID118220703
Molecular FormulaC28H24F7NO4S
Molecular Weight603.56 g/mol
Exact Mass603.13
IUPAC Name4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide
SMILESNC(=O)c1ccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H24F7NO4S/c29-22-11-13-23(14-12-22)41(38,39)25(15-1-2-16-25)20-7-9-21(10-8-20)26(27(30,31)32,28(33,34)35)40-17-18-3-5-19(6-4-18)24(36)37/h3-14H,1-2,15-17H2,(H2,36,37)
InChIKeyRQJLLBFLPXKKDO-UHFFFAOYSA-N
XLogP6.70
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.56
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]benzamide?
The IUPAC name of 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide (CID 118220703) is 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide.
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]benzamide?
The canonical SMILES for 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide is NC(=O)c1ccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide?
The InChIKey is RQJLLBFLPXKKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F7NO4S/c29-22-11-13-23(14-12-22)41(38,39)25(15-1-2-16-25)20-7-9-21(10-8-20)26(27(30,31)32,28(33,34)35)40-17-18-3-5-19(6-4-18)24(36)37/h3-14H,1-2,15-17H2,(H2,36,37).
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]benzamide?
4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide has a molecular weight of 603.56 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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]benzamide is sourced from PubChem (CID 118220703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).