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

C28H23F8NO4S — CID 144882031

IUPAC2-fluoro-4-[[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)cc1F
InChIInChI=1S/C28H23F8NO4S/c29-20-8-10-21(11-9-20)42(39,40)25(13-1-2-14-25)18-4-6-19(7-5-18)26(27(31,32)33,28(34,35)36)41-16-17-3-12-22(24(37)38)23(30)15-17/h3-12,15H,1-2,13-14,16H2,(H2,37,38)
InChIKeyNTNVYCKBLVJNBP-UHFFFAOYSA-N
MW621.55 g/mol
LogP6.84
Rot. Bonds8

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

2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide (PubChem CID 144882031) has the molecular formula C28H23F8NO4S and a molecular weight of 621.55 g/mol. Its IUPAC name is 2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide
PubChem CID144882031
Molecular FormulaC28H23F8NO4S
Molecular Weight621.55 g/mol
Exact Mass621.12
IUPAC Name2-fluoro-4-[[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)cc1F
InChIInChI=1S/C28H23F8NO4S/c29-20-8-10-21(11-9-20)42(39,40)25(13-1-2-14-25)18-4-6-19(7-5-18)26(27(31,32)33,28(34,35)36)41-16-17-3-12-22(24(37)38)23(30)15-17/h3-12,15H,1-2,13-14,16H2,(H2,37,38)
InChIKeyNTNVYCKBLVJNBP-UHFFFAOYSA-N
XLogP6.84
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.55
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide?
The IUPAC name of 2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide (CID 144882031) is 2-fluoro-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 2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide?
The canonical SMILES for 2-fluoro-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)cc1F.
What is the InChIKey of 2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide?
The InChIKey is NTNVYCKBLVJNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F8NO4S/c29-20-8-10-21(11-9-20)42(39,40)25(13-1-2-14-25)18-4-6-19(7-5-18)26(27(31,32)33,28(34,35)36)41-16-17-3-12-22(24(37)38)23(30)15-17/h3-12,15H,1-2,13-14,16H2,(H2,37,38).
What are the key properties of 2-fluoro-4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzamide?
2-fluoro-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 621.55 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-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 144882031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).