7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one

C21H22F3N3O3+2 — CID 9288237

IUPAC7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCN(c4ccc(C(F)(F)F)c[nH+]4)CC3)cc(=O)oc2c1
InChIInChI=1S/C21H20F3N3O3/c1-29-16-3-4-17-14(10-20(28)30-18(17)11-16)13-26-6-8-27(9-7-26)19-5-2-15(12-25-19)21(22,23)24/h2-5,10-12H,6-9,13H2,1H3/p+2
InChIKeyCUQBXLDKSZVFQE-UHFFFAOYSA-P
MW421.42 g/mol
LogP1.54
Rot. Bonds4

About 7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one

7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one (PubChem CID 9288237) has the molecular formula C21H22F3N3O3+2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one
PubChem CID9288237
Molecular FormulaC21H22F3N3O3+2
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCN(c4ccc(C(F)(F)F)c[nH+]4)CC3)cc(=O)oc2c1
InChIInChI=1S/C21H20F3N3O3/c1-29-16-3-4-17-14(10-20(28)30-18(17)11-16)13-26-6-8-27(9-7-26)19-5-2-15(12-25-19)21(22,23)24/h2-5,10-12H,6-9,13H2,1H3/p+2
InChIKeyCUQBXLDKSZVFQE-UHFFFAOYSA-P
XLogP1.54
TPSA61.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one with MolForge

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Related Compounds

4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 2495784
6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
CID 44665826
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 1398579
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2460329
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2655455
3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 2458121
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288400
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one (CID 9288237) is 7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one is COc1ccc2c(C[NH+]3CCN(c4ccc(C(F)(F)F)c[nH+]4)CC3)cc(=O)oc2c1.
What is the InChIKey of 7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one?
The InChIKey is CUQBXLDKSZVFQE-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H20F3N3O3/c1-29-16-3-4-17-14(10-20(28)30-18(17)11-16)13-26-6-8-27(9-7-26)19-5-2-15(12-25-19)21(22,23)24/h2-5,10-12H,6-9,13H2,1H3/p+2.
What are the key properties of 7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one?
7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one has a molecular weight of 421.42 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 9288237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).