N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide

C25H25F6NO4 — CID 134133435

IUPACN-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide
SMILESO=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H25F6NO4/c26-24(27,28)23(35,25(29,30)31)19-7-16-1-2-18(6-17(16)8-20(19)33)36-12-21(34)32-22-9-13-3-14(10-22)5-15(4-13)11-22/h1-2,6-8,13-15,33,35H,3-5,9-12H2,(H,32,34)
InChIKeyJSMGISXPSWKNKU-UHFFFAOYSA-N
MW517.47 g/mol
LogP5.32
Rot. Bonds5

About N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide

N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide (PubChem CID 134133435) has the molecular formula C25H25F6NO4 and a molecular weight of 517.47 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide
PubChem CID134133435
Molecular FormulaC25H25F6NO4
Molecular Weight517.47 g/mol
Exact Mass517.17
IUPAC NameN-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide
SMILESO=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H25F6NO4/c26-24(27,28)23(35,25(29,30)31)19-7-16-1-2-18(6-17(16)8-20(19)33)36-12-21(34)32-22-9-13-3-14(10-22)5-15(4-13)11-22/h1-2,6-8,13-15,33,35H,3-5,9-12H2,(H,32,34)
InChIKeyJSMGISXPSWKNKU-UHFFFAOYSA-N
XLogP5.32
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide?
The IUPAC name of N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide (CID 134133435) is N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide?
The canonical SMILES for N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide is O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide?
The InChIKey is JSMGISXPSWKNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6NO4/c26-24(27,28)23(35,25(29,30)31)19-7-16-1-2-18(6-17(16)8-20(19)33)36-12-21(34)32-22-9-13-3-14(10-22)5-15(4-13)11-22/h1-2,6-8,13-15,33,35H,3-5,9-12H2,(H,32,34).
What are the key properties of N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide?
N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide has a molecular weight of 517.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide is sourced from PubChem (CID 134133435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).