[5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid

C15H20BF3N6O3 — CID 170795436

IUPAC[5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1ccc(F)c(F)c1F
InChIInChI=1S/C15H20BF3N6O3/c17-10-5-4-9(13(18)14(10)19)7-21-12(26)8-25-15(22-23-24-25)11(20)3-1-2-6-16(27)28/h4-5,11,27-28H,1-3,6-8,20H2,(H,21,26)
InChIKeyLXRWQVMHXMWZCB-UHFFFAOYSA-N
MW400.17 g/mol
LogP0.05
Rot. Bonds10

About [5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795436) has the molecular formula C15H20BF3N6O3 and a molecular weight of 400.17 g/mol. Its IUPAC name is [5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795436
Molecular FormulaC15H20BF3N6O3
Molecular Weight400.17 g/mol
Exact Mass400.16
IUPAC Name[5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1ccc(F)c(F)c1F
InChIInChI=1S/C15H20BF3N6O3/c17-10-5-4-9(13(18)14(10)19)7-21-12(26)8-25-15(22-23-24-25)11(20)3-1-2-6-16(27)28/h4-5,11,27-28H,1-3,6-8,20H2,(H,21,26)
InChIKeyLXRWQVMHXMWZCB-UHFFFAOYSA-N
XLogP0.05
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.17
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795436) is [5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CC(=O)NCc1ccc(F)c(F)c1F.
What is the InChIKey of [5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is LXRWQVMHXMWZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BF3N6O3/c17-10-5-4-9(13(18)14(10)19)7-21-12(26)8-25-15(22-23-24-25)11(20)3-1-2-6-16(27)28/h4-5,11,27-28H,1-3,6-8,20H2,(H,21,26).
What are the key properties of [5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 400.17 g/mol, XLogP of 0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-oxo-2-[(2,3,4-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).