[1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate

C20H19F6NO4 — CID 622399

IUPAC[1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(C)N(CC(COc1cccc2ccccc12)OC(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C20H19F6NO4/c1-12(2)27(17(28)19(21,22)23)10-14(31-18(29)20(24,25)26)11-30-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,10-11H2,1-2H3
InChIKeyQALUHRIUDJFKPS-UHFFFAOYSA-N
MW451.36 g/mol
LogP4.49
Rot. Bonds7

About [1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate

[1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 622399) has the molecular formula C20H19F6NO4 and a molecular weight of 451.36 g/mol. Its IUPAC name is [1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate
PubChem CID622399
Molecular FormulaC20H19F6NO4
Molecular Weight451.36 g/mol
Exact Mass451.12
IUPAC Name[1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(C)N(CC(COc1cccc2ccccc12)OC(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C20H19F6NO4/c1-12(2)27(17(28)19(21,22)23)10-14(31-18(29)20(24,25)26)11-30-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,10-11H2,1-2H3
InChIKeyQALUHRIUDJFKPS-UHFFFAOYSA-N
XLogP4.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate (CID 622399) is [1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate is CC(C)N(CC(COc1cccc2ccccc12)OC(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of [1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is QALUHRIUDJFKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO4/c1-12(2)27(17(28)19(21,22)23)10-14(31-18(29)20(24,25)26)11-30-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,10-11H2,1-2H3.
What are the key properties of [1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate?
[1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 451.36 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-naphthalen-1-yloxy-3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 622399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).