N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide

C20H22FN6O2+ — CID 7436483

IUPACN'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide
SMILESO=C(C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1)NNC(=O)c1ccccc1
InChIInChI=1S/C20H21FN6O2/c21-15-6-7-18-17(12-15)22-25-27(18)16-8-10-26(11-9-16)13-19(28)23-24-20(29)14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,23,28)(H,24,29)/p+1
InChIKeyBKNFSJJUTOIKFF-UHFFFAOYSA-O
MW397.43 g/mol
LogP0.25
Rot. Bonds4

About N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide

N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide (PubChem CID 7436483) has the molecular formula C20H22FN6O2+ and a molecular weight of 397.43 g/mol. Its IUPAC name is N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide
PubChem CID7436483
Molecular FormulaC20H22FN6O2+
Molecular Weight397.43 g/mol
Exact Mass397.18
IUPAC NameN'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide
SMILESO=C(C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1)NNC(=O)c1ccccc1
InChIInChI=1S/C20H21FN6O2/c21-15-6-7-18-17(12-15)22-25-27(18)16-8-10-26(11-9-16)13-19(28)23-24-20(29)14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,23,28)(H,24,29)/p+1
InChIKeyBKNFSJJUTOIKFF-UHFFFAOYSA-O
XLogP0.25
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 7406721
N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406728
4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide
CID 7436495
N-(3-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406583
benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate
CID 7436480
N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7436503
N'-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8703830
2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 7406450
2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 43814474
N-(4-methoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406517
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
5-fluoro-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
CID 1469807

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide?
The IUPAC name of N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide (CID 7436483) is N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide.
What is the SMILES notation for N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide?
The canonical SMILES for N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide is O=C(C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1)NNC(=O)c1ccccc1.
What is the InChIKey of N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide?
The InChIKey is BKNFSJJUTOIKFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21FN6O2/c21-15-6-7-18-17(12-15)22-25-27(18)16-8-10-26(11-9-16)13-19(28)23-24-20(29)14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,23,28)(H,24,29)/p+1.
What are the key properties of N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide?
N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide has a molecular weight of 397.43 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide is sourced from PubChem (CID 7436483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).