methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate

C21H23FN5O3+ — CID 7406721

IUPACmethyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C[NH+]2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIInChI=1S/C21H22FN5O3/c1-30-21(29)14-3-2-4-16(11-14)23-20(28)13-26-9-7-17(8-10-26)27-19-6-5-15(22)12-18(19)24-25-27/h2-6,11-12,17H,7-10,13H2,1H3,(H,23,28)/p+1
InChIKeyAEAOINUNQBBRSS-UHFFFAOYSA-O
MW412.45 g/mol
LogP1.22
Rot. Bonds5

About methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate

methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 7406721) has the molecular formula C21H23FN5O3+ and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID7406721
Molecular FormulaC21H23FN5O3+
Molecular Weight412.45 g/mol
Exact Mass412.18
IUPAC Namemethyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C[NH+]2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIInChI=1S/C21H22FN5O3/c1-30-21(29)14-3-2-4-16(11-14)23-20(28)13-26-9-7-17(8-10-26)27-19-6-5-15(22)12-18(19)24-25-27/h2-6,11-12,17H,7-10,13H2,1H3,(H,23,28)/p+1
InChIKeyAEAOINUNQBBRSS-UHFFFAOYSA-O
XLogP1.22
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406583
N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide
CID 7436483
N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406728
N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7436503
2-[4-(5-fluorobenzimidazol-1-yl)piperidin-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 7304046
N-(4-methoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406517
N-(3-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide
CID 1469774
2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 7406450
methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
N-(3-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
CID 1469631
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
5-fluoro-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
CID 1469807

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate (CID 7406721) is methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C[NH+]2CCC(n3nnc4cc(F)ccc43)CC2)c1.
What is the InChIKey of methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is AEAOINUNQBBRSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22FN5O3/c1-30-21(29)14-3-2-4-16(11-14)23-20(28)13-26-9-7-17(8-10-26)27-19-6-5-15(22)12-18(19)24-25-27/h2-6,11-12,17H,7-10,13H2,1H3,(H,23,28)/p+1.
What are the key properties of methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate?
methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 412.45 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7406721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).