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

C23H32F4N4O2 — CID 54592159

IUPAC3-[4-[4-(methylamino)heptan-4-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(CCC)(CCC)NC)nn1
InChIInChI=1S/C23H32F4N4O2/c1-5-8-9-17(18(32)14-33-22-20(26)15(24)12-16(25)21(22)27)31-13-19(29-30-31)23(28-4,10-6-2)11-7-3/h12-13,17,28H,5-11,14H2,1-4H3
InChIKeyBQEBYKSKGYLLLY-UHFFFAOYSA-N
MW472.53 g/mol
LogP5.23
Rot. Bonds14

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

3-[4-[4-(methylamino)heptan-4-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 54592159) has the molecular formula C23H32F4N4O2 and a molecular weight of 472.53 g/mol. Its IUPAC name is 3-[4-[4-(methylamino)heptan-4-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

Compound Name3-[4-[4-(methylamino)heptan-4-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
PubChem CID54592159
Molecular FormulaC23H32F4N4O2
Molecular Weight472.53 g/mol
Exact Mass472.25
IUPAC Name3-[4-[4-(methylamino)heptan-4-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(CCC)(CCC)NC)nn1
InChIInChI=1S/C23H32F4N4O2/c1-5-8-9-17(18(32)14-33-22-20(26)15(24)12-16(25)21(22)27)31-13-19(29-30-31)23(28-4,10-6-2)11-7-3/h12-13,17,28H,5-11,14H2,1-4H3
InChIKeyBQEBYKSKGYLLLY-UHFFFAOYSA-N
XLogP5.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.23
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-[4-(methylamino)heptan-4-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The IUPAC name of 3-[4-[4-(methylamino)heptan-4-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 54592159) is 3-[4-[4-(methylamino)heptan-4-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.
What is the SMILES notation for 3-[4-[4-(methylamino)heptan-4-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The canonical SMILES for 3-[4-[4-(methylamino)heptan-4-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(CCC)(CCC)NC)nn1.
What is the InChIKey of 3-[4-[4-(methylamino)heptan-4-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The InChIKey is BQEBYKSKGYLLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F4N4O2/c1-5-8-9-17(18(32)14-33-22-20(26)15(24)12-16(25)21(22)27)31-13-19(29-30-31)23(28-4,10-6-2)11-7-3/h12-13,17,28H,5-11,14H2,1-4H3.
What are the key properties of 3-[4-[4-(methylamino)heptan-4-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
3-[4-[4-(methylamino)heptan-4-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 472.53 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(methylamino)heptan-4-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 54592159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).