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

C23H24F4N4O2 — CID 54592150

IUPAC3-[4-(1-amino-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C(N)Cc2ccccc2)nn1
InChIInChI=1S/C23H24F4N4O2/c1-2-3-9-19(20(32)13-33-23-21(26)15(24)11-16(25)22(23)27)31-12-18(29-30-31)17(28)10-14-7-5-4-6-8-14/h4-8,11-12,17,19H,2-3,9-10,13,28H2,1H3
InChIKeyKYTVWAYPPPKGDG-UHFFFAOYSA-N
MW464.46 g/mol
LogP4.46
Rot. Bonds11

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

3-[4-(1-amino-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 54592150) has the molecular formula C23H24F4N4O2 and a molecular weight of 464.46 g/mol. Its IUPAC name is 3-[4-(1-amino-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

Compound Name3-[4-(1-amino-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
PubChem CID54592150
Molecular FormulaC23H24F4N4O2
Molecular Weight464.46 g/mol
Exact Mass464.18
IUPAC Name3-[4-(1-amino-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C(N)Cc2ccccc2)nn1
InChIInChI=1S/C23H24F4N4O2/c1-2-3-9-19(20(32)13-33-23-21(26)15(24)11-16(25)22(23)27)31-12-18(29-30-31)17(28)10-14-7-5-4-6-8-14/h4-8,11-12,17,19H,2-3,9-10,13,28H2,1H3
InChIKeyKYTVWAYPPPKGDG-UHFFFAOYSA-N
XLogP4.46
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.46
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-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The IUPAC name of 3-[4-(1-amino-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 54592150) is 3-[4-(1-amino-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.
What is the SMILES notation for 3-[4-(1-amino-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The canonical SMILES for 3-[4-(1-amino-2-phenylethyl)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(N)Cc2ccccc2)nn1.
What is the InChIKey of 3-[4-(1-amino-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The InChIKey is KYTVWAYPPPKGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O2/c1-2-3-9-19(20(32)13-33-23-21(26)15(24)11-16(25)22(23)27)31-12-18(29-30-31)17(28)10-14-7-5-4-6-8-14/h4-8,11-12,17,19H,2-3,9-10,13,28H2,1H3.
What are the key properties of 3-[4-(1-amino-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
3-[4-(1-amino-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 464.46 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-amino-2-phenylethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 54592150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).