benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate

C21H22F3N4O2+ — CID 7436480

IUPACbenzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate
SMILESO=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)OCc1ccccc1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)16-6-7-19-18(12-16)25-26-28(19)17-8-10-27(11-9-17)13-20(29)30-14-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2/p+1
InChIKeyNWWKLKBUBAHSHB-UHFFFAOYSA-O
MW419.43 g/mol
LogP2.41
Rot. Bonds5

About benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate

benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate (PubChem CID 7436480) has the molecular formula C21H22F3N4O2+ and a molecular weight of 419.43 g/mol. Its IUPAC name is benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate
PubChem CID7436480
Molecular FormulaC21H22F3N4O2+
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Namebenzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate
SMILESO=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)OCc1ccccc1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)16-6-7-19-18(12-16)25-26-28(19)17-8-10-27(11-9-17)13-20(29)30-14-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2/p+1
InChIKeyNWWKLKBUBAHSHB-UHFFFAOYSA-O
XLogP2.41
TPSA61.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride
CID 53444633
5-(trifluoromethyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzotriazole
CID 1469581
N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406728
thiophen-2-yl-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
CID 1469592
N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
CID 1469663
N-(4-acetamidophenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
CID 3229037
N-(3-methylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
CID 1469631
methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 7406721
N-(4-methoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406517
3-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46689137
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
CID 650819
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
CID 5003797

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate (CID 7436480) is benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate is O=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate?
The InChIKey is NWWKLKBUBAHSHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21F3N4O2/c22-21(23,24)16-6-7-19-18(12-16)25-26-28(19)17-8-10-27(11-9-17)13-20(29)30-14-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2/p+1.
What are the key properties of benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate?
benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate has a molecular weight of 419.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate is sourced from PubChem (CID 7436480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).