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

C18H19ClFN3O2 — CID 10428816

IUPAC3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
SMILESO=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClFN3O2/c19-15-11-14(4-5-16(15)20)18(24)21-12-22-9-6-13(7-10-22)17-3-1-2-8-23(17)25/h1-5,8,11,13H,6-7,9-10,12H2,(H,21,24)
InChIKeyZVSOWMNNIZXYIX-UHFFFAOYSA-N
MW363.82 g/mol
LogP2.68
Rot. Bonds4

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

3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide (PubChem CID 10428816) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
PubChem CID10428816
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Name3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
SMILESO=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClFN3O2/c19-15-11-14(4-5-16(15)20)18(24)21-12-22-9-6-13(7-10-22)17-3-1-2-8-23(17)25/h1-5,8,11,13H,6-7,9-10,12H2,(H,21,24)
InChIKeyZVSOWMNNIZXYIX-UHFFFAOYSA-N
XLogP2.68
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.68
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 3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide (CID 10428816) is 3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide is O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
The InChIKey is ZVSOWMNNIZXYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2/c19-15-11-14(4-5-16(15)20)18(24)21-12-22-9-6-13(7-10-22)17-3-1-2-8-23(17)25/h1-5,8,11,13H,6-7,9-10,12H2,(H,21,24).
What are the key properties of 3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide?
3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide has a molecular weight of 363.82 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 10428816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).