tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide

C21H28F5N4O2+ — CID 157284678

IUPACtert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
SMILESCC(C)(C)[NH3+].Cc1cc(C(=O)NC(C)c2ccc(OCC(F)(F)C(F)(F)F)nc2)ccn1
InChIInChI=1S/C17H16F5N3O2.C4H11N/c1-10-7-12(5-6-23-10)15(26)25-11(2)13-3-4-14(24-8-13)27-9-16(18,19)17(20,21)22;1-4(2,3)5/h3-8,11H,9H2,1-2H3,(H,25,26);5H2,1-3H3/p+1
InChIKeyBABUEGVSLPXHNB-UHFFFAOYSA-O
MW463.47 g/mol
LogP3.88
Rot. Bonds6

About tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide

tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (PubChem CID 157284678) has the molecular formula C21H28F5N4O2+ and a molecular weight of 463.47 g/mol. Its IUPAC name is tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Nametert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
PubChem CID157284678
Molecular FormulaC21H28F5N4O2+
Molecular Weight463.47 g/mol
Exact Mass463.21
IUPAC Nametert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
SMILESCC(C)(C)[NH3+].Cc1cc(C(=O)NC(C)c2ccc(OCC(F)(F)C(F)(F)F)nc2)ccn1
InChIInChI=1S/C17H16F5N3O2.C4H11N/c1-10-7-12(5-6-23-10)15(26)25-11(2)13-3-4-14(24-8-13)27-9-16(18,19)17(20,21)22;1-4(2,3)5/h3-8,11H,9H2,1-2H3,(H,25,26);5H2,1-3H3/p+1
InChIKeyBABUEGVSLPXHNB-UHFFFAOYSA-O
XLogP3.88
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?
The IUPAC name of tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (CID 157284678) is tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is CC(C)(C)[NH3+].Cc1cc(C(=O)NC(C)c2ccc(OCC(F)(F)C(F)(F)F)nc2)ccn1.
What is the InChIKey of tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?
The InChIKey is BABUEGVSLPXHNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16F5N3O2.C4H11N/c1-10-7-12(5-6-23-10)15(26)25-11(2)13-3-4-14(24-8-13)27-9-16(18,19)17(20,21)22;1-4(2,3)5/h3-8,11H,9H2,1-2H3,(H,25,26);5H2,1-3H3/p+1.
What are the key properties of tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?
tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanium;2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 157284678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).