N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide

C17H25FN5O+ — CID 7406728

IUPACN-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1
InChIInChI=1S/C17H24FN5O/c1-17(2,3)19-16(24)11-22-8-6-13(7-9-22)23-15-5-4-12(18)10-14(15)20-21-23/h4-5,10,13H,6-9,11H2,1-3H3,(H,19,24)/p+1
InChIKeyYKRSELNTROABHL-UHFFFAOYSA-O
MW334.42 g/mol
LogP0.70
Rot. Bonds3

About N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide

N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide (PubChem CID 7406728) has the molecular formula C17H25FN5O+ and a molecular weight of 334.42 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
PubChem CID7406728
Molecular FormulaC17H25FN5O+
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC NameN-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1
InChIInChI=1S/C17H24FN5O/c1-17(2,3)19-16(24)11-22-8-6-13(7-9-22)23-15-5-4-12(18)10-14(15)20-21-23/h4-5,10,13H,6-9,11H2,1-3H3,(H,19,24)/p+1
InChIKeyYKRSELNTROABHL-UHFFFAOYSA-O
XLogP0.70
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide (CID 7406728) is N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide is CC(C)(C)NC(=O)C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1.
What is the InChIKey of N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
The InChIKey is YKRSELNTROABHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24FN5O/c1-17(2,3)19-16(24)11-22-8-6-13(7-9-22)23-15-5-4-12(18)10-14(15)20-21-23/h4-5,10,13H,6-9,11H2,1-3H3,(H,19,24)/p+1.
What are the key properties of N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide has a molecular weight of 334.42 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7406728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).