[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride

C15H21BClF3N6O3 — CID 171057999

IUPAC[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
SMILESCl.NC(CCCCB(O)O)c1nnnn1CC(=O)NCc1c(F)cc(F)cc1F
InChIInChI=1S/C15H20BF3N6O3.ClH/c17-9-5-11(18)10(12(19)6-9)7-21-14(26)8-25-15(22-23-24-25)13(20)3-1-2-4-16(27)28;/h5-6,13,27-28H,1-4,7-8,20H2,(H,21,26);1H
InChIKeyIPYAYUWJHKHCEP-UHFFFAOYSA-N
MW436.63 g/mol
LogP0.47
Rot. Bonds10

About [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride

[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride (PubChem CID 171057999) has the molecular formula C15H21BClF3N6O3 and a molecular weight of 436.63 g/mol. Its IUPAC name is [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
PubChem CID171057999
Molecular FormulaC15H21BClF3N6O3
Molecular Weight436.63 g/mol
Exact Mass436.14
IUPAC Name[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
SMILESCl.NC(CCCCB(O)O)c1nnnn1CC(=O)NCc1c(F)cc(F)cc1F
InChIInChI=1S/C15H20BF3N6O3.ClH/c17-9-5-11(18)10(12(19)6-9)7-21-14(26)8-25-15(22-23-24-25)13(20)3-1-2-4-16(27)28;/h5-6,13,27-28H,1-4,7-8,20H2,(H,21,26);1H
InChIKeyIPYAYUWJHKHCEP-UHFFFAOYSA-N
XLogP0.47
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
The IUPAC name of [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride (CID 171057999) is [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride.
What is the SMILES notation for [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
The canonical SMILES for [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride is Cl.NC(CCCCB(O)O)c1nnnn1CC(=O)NCc1c(F)cc(F)cc1F.
What is the InChIKey of [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
The InChIKey is IPYAYUWJHKHCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BF3N6O3.ClH/c17-9-5-11(18)10(12(19)6-9)7-21-14(26)8-25-15(22-23-24-25)13(20)3-1-2-4-16(27)28;/h5-6,13,27-28H,1-4,7-8,20H2,(H,21,26);1H.
What are the key properties of [5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride?
[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride has a molecular weight of 436.63 g/mol, XLogP of 0.47, 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-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride is sourced from PubChem (CID 171057999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).