3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

C20H26F4N4O2 — CID 54592153

IUPAC3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C(C)(N)CCC)nn1
InChIInChI=1S/C20H26F4N4O2/c1-4-6-7-14(28-10-16(26-27-28)20(3,25)8-5-2)15(29)11-30-19-17(23)12(21)9-13(22)18(19)24/h9-10,14H,4-8,11,25H2,1-3H3
InChIKeyIEYALVQXVFNRIE-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.19
Rot. Bonds11

About 3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 54592153) has the molecular formula C20H26F4N4O2 and a molecular weight of 430.45 g/mol. Its IUPAC name is 3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

Compound Name3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
PubChem CID54592153
Molecular FormulaC20H26F4N4O2
Molecular Weight430.45 g/mol
Exact Mass430.20
IUPAC Name3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C(C)(N)CCC)nn1
InChIInChI=1S/C20H26F4N4O2/c1-4-6-7-14(28-10-16(26-27-28)20(3,25)8-5-2)15(29)11-30-19-17(23)12(21)9-13(22)18(19)24/h9-10,14H,4-8,11,25H2,1-3H3
InChIKeyIEYALVQXVFNRIE-UHFFFAOYSA-N
XLogP4.19
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The IUPAC name of 3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 54592153) is 3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.
What is the SMILES notation for 3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The canonical SMILES for 3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C(C)(N)CCC)nn1.
What is the InChIKey of 3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The InChIKey is IEYALVQXVFNRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4N4O2/c1-4-6-7-14(28-10-16(26-27-28)20(3,25)8-5-2)15(29)11-30-19-17(23)12(21)9-13(22)18(19)24/h9-10,14H,4-8,11,25H2,1-3H3.
What are the key properties of 3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 430.45 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopentan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 54592153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).