4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide

C20H22F3N3O2 — CID 10385883

IUPAC4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)cc1C(F)(F)F
InChIInChI=1S/C20H22F3N3O2/c1-14-5-6-16(12-17(14)20(21,22)23)19(27)24-13-25-10-7-15(8-11-25)18-4-2-3-9-26(18)28/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,24,27)
InChIKeyYMVZMGBAIVJFFD-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.21
Rot. Bonds4

About 4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide

4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 10385883) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID10385883
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)cc1C(F)(F)F
InChIInChI=1S/C20H22F3N3O2/c1-14-5-6-16(12-17(14)20(21,22)23)19(27)24-13-25-10-7-15(8-11-25)18-4-2-3-9-26(18)28/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,24,27)
InChIKeyYMVZMGBAIVJFFD-UHFFFAOYSA-N
XLogP3.21
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide (CID 10385883) is 4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)cc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YMVZMGBAIVJFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-14-5-6-16(12-17(14)20(21,22)23)19(27)24-13-25-10-7-15(8-11-25)18-4-2-3-9-26(18)28/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,24,27).
What are the key properties of 4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 393.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10385883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).