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

C20H24F4N4O2 — CID 54592160

IUPAC3-[4-(2-methylpyrrolidin-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(C2(C)CCCN2)nn1
InChIInChI=1S/C20H24F4N4O2/c1-3-4-6-14(28-10-16(26-27-28)20(2)7-5-8-25-20)15(29)11-30-19-17(23)12(21)9-13(22)18(19)24/h9-10,14,25H,3-8,11H2,1-2H3
InChIKeyKJBYGJILTSKLAQ-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.81
Rot. Bonds9

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

3-[4-(2-methylpyrrolidin-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 54592160) has the molecular formula C20H24F4N4O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is 3-[4-(2-methylpyrrolidin-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

Compound Name3-[4-(2-methylpyrrolidin-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
PubChem CID54592160
Molecular FormulaC20H24F4N4O2
Molecular Weight428.43 g/mol
Exact Mass428.18
IUPAC Name3-[4-(2-methylpyrrolidin-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(C2(C)CCCN2)nn1
InChIInChI=1S/C20H24F4N4O2/c1-3-4-6-14(28-10-16(26-27-28)20(2)7-5-8-25-20)15(29)11-30-19-17(23)12(21)9-13(22)18(19)24/h9-10,14,25H,3-8,11H2,1-2H3
InChIKeyKJBYGJILTSKLAQ-UHFFFAOYSA-N
XLogP3.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.81
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-methylpyrrolidin-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The IUPAC name of 3-[4-(2-methylpyrrolidin-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 54592160) is 3-[4-(2-methylpyrrolidin-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.
What is the SMILES notation for 3-[4-(2-methylpyrrolidin-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The canonical SMILES for 3-[4-(2-methylpyrrolidin-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(C2(C)CCCN2)nn1.
What is the InChIKey of 3-[4-(2-methylpyrrolidin-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The InChIKey is KJBYGJILTSKLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N4O2/c1-3-4-6-14(28-10-16(26-27-28)20(2)7-5-8-25-20)15(29)11-30-19-17(23)12(21)9-13(22)18(19)24/h9-10,14,25H,3-8,11H2,1-2H3.
What are the key properties of 3-[4-(2-methylpyrrolidin-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
3-[4-(2-methylpyrrolidin-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 428.43 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpyrrolidin-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 54592160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).