methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate

C19H22F3N3O2+2 — CID 9288374

IUPACmethyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[NH+]2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cc1
InChIInChI=1S/C19H20F3N3O2/c1-27-18(26)15-4-2-14(3-5-15)13-24-8-10-25(11-9-24)17-7-6-16(12-23-17)19(20,21)22/h2-7,12H,8-11,13H2,1H3/p+2
InChIKeyLIMASZNQZNFENA-UHFFFAOYSA-P
MW381.40 g/mol
LogP1.21
Rot. Bonds4

About methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate

methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate (PubChem CID 9288374) has the molecular formula C19H22F3N3O2+2 and a molecular weight of 381.40 g/mol. Its IUPAC name is methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate
PubChem CID9288374
Molecular FormulaC19H22F3N3O2+2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Namemethyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[NH+]2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cc1
InChIInChI=1S/C19H20F3N3O2/c1-27-18(26)15-4-2-14(3-5-15)13-24-8-10-25(11-9-24)17-7-6-16(12-23-17)19(20,21)22/h2-7,12H,8-11,13H2,1H3/p+2
InChIKeyLIMASZNQZNFENA-UHFFFAOYSA-P
XLogP1.21
TPSA48.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate with MolForge

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Related Compounds

N'-[2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 9288222
N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288400
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 8007055
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 2533242
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
methyl 6-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
CID 7018311
N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288488
7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one
CID 9288237
N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288409
N-(4-ethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9208737
7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 7998887
1-methyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium
CID 2574894

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate (CID 9288374) is methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(C[NH+]2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate?
The InChIKey is LIMASZNQZNFENA-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H20F3N3O2/c1-27-18(26)15-4-2-14(3-5-15)13-24-8-10-25(11-9-24)17-7-6-16(12-23-17)19(20,21)22/h2-7,12H,8-11,13H2,1H3/p+2.
What are the key properties of methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate?
methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate has a molecular weight of 381.40 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 9288374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).