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

C22H28F4N4O2 — CID 54592155

IUPAC3-[4-(1-amino-1-cyclopentylethyl)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)C2CCCC2)nn1
InChIInChI=1S/C22H28F4N4O2/c1-3-4-9-16(17(31)12-32-21-19(25)14(23)10-15(24)20(21)26)30-11-18(28-29-30)22(2,27)13-7-5-6-8-13/h10-11,13,16H,3-9,12,27H2,1-2H3
InChIKeyLYXQKLVAGXENOG-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.58
Rot. Bonds10

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

3-[4-(1-amino-1-cyclopentylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 54592155) has the molecular formula C22H28F4N4O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-[4-(1-amino-1-cyclopentylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

Compound Name3-[4-(1-amino-1-cyclopentylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
PubChem CID54592155
Molecular FormulaC22H28F4N4O2
Molecular Weight456.48 g/mol
Exact Mass456.21
IUPAC Name3-[4-(1-amino-1-cyclopentylethyl)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)C2CCCC2)nn1
InChIInChI=1S/C22H28F4N4O2/c1-3-4-9-16(17(31)12-32-21-19(25)14(23)10-15(24)20(21)26)30-11-18(28-29-30)22(2,27)13-7-5-6-8-13/h10-11,13,16H,3-9,12,27H2,1-2H3
InChIKeyLYXQKLVAGXENOG-UHFFFAOYSA-N
XLogP4.58
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.58
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-(1-amino-1-cyclopentylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The IUPAC name of 3-[4-(1-amino-1-cyclopentylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 54592155) is 3-[4-(1-amino-1-cyclopentylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.
What is the SMILES notation for 3-[4-(1-amino-1-cyclopentylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The canonical SMILES for 3-[4-(1-amino-1-cyclopentylethyl)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)C2CCCC2)nn1.
What is the InChIKey of 3-[4-(1-amino-1-cyclopentylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The InChIKey is LYXQKLVAGXENOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N4O2/c1-3-4-9-16(17(31)12-32-21-19(25)14(23)10-15(24)20(21)26)30-11-18(28-29-30)22(2,27)13-7-5-6-8-13/h10-11,13,16H,3-9,12,27H2,1-2H3.
What are the key properties of 3-[4-(1-amino-1-cyclopentylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
3-[4-(1-amino-1-cyclopentylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 456.48 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-amino-1-cyclopentylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 54592155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).