N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine

C20H23F3N4O — CID 162586640

IUPACN-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine
SMILESCC(C)(C)c1nc2cc(N(O)c3ccncc3)ccc2n1CCCC(F)(F)F
InChIInChI=1S/C20H23F3N4O/c1-19(2,3)18-25-16-13-15(27(28)14-7-10-24-11-8-14)5-6-17(16)26(18)12-4-9-20(21,22)23/h5-8,10-11,13,28H,4,9,12H2,1-3H3
InChIKeyJJLWENDHXGDRSI-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.60
Rot. Bonds5

About N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine

N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine (PubChem CID 162586640) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine.

Molecular Properties

Compound NameN-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine
PubChem CID162586640
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC NameN-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine
SMILESCC(C)(C)c1nc2cc(N(O)c3ccncc3)ccc2n1CCCC(F)(F)F
InChIInChI=1S/C20H23F3N4O/c1-19(2,3)18-25-16-13-15(27(28)14-7-10-24-11-8-14)5-6-17(16)26(18)12-4-9-20(21,22)23/h5-8,10-11,13,28H,4,9,12H2,1-3H3
InChIKeyJJLWENDHXGDRSI-UHFFFAOYSA-N
XLogP5.60
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine?
The IUPAC name of N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine (CID 162586640) is N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine.
What is the SMILES notation for N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine?
The canonical SMILES for N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine is CC(C)(C)c1nc2cc(N(O)c3ccncc3)ccc2n1CCCC(F)(F)F.
What is the InChIKey of N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine?
The InChIKey is JJLWENDHXGDRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-19(2,3)18-25-16-13-15(27(28)14-7-10-24-11-8-14)5-6-17(16)26(18)12-4-9-20(21,22)23/h5-8,10-11,13,28H,4,9,12H2,1-3H3.
What are the key properties of N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine?
N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine has a molecular weight of 392.43 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]-N-pyridin-4-ylhydroxylamine is sourced from PubChem (CID 162586640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).