3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide

C21H19ClFN3O2 — CID 59730199

IUPAC3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CNCCc3cccc(F)c3)cn2)c(Cl)c1
InChIInChI=1S/C21H19ClFN3O2/c22-18-11-16(21(24)27)5-6-19(18)28-20-7-4-15(13-26-20)12-25-9-8-14-2-1-3-17(23)10-14/h1-7,10-11,13,25H,8-9,12H2,(H2,24,27)
InChIKeyNJNPBCVVSCNNLR-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.10
Rot. Bonds8

About 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide

3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide (PubChem CID 59730199) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide.

Molecular Properties

Compound Name3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide
PubChem CID59730199
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CNCCc3cccc(F)c3)cn2)c(Cl)c1
InChIInChI=1S/C21H19ClFN3O2/c22-18-11-16(21(24)27)5-6-19(18)28-20-7-4-15(13-26-20)12-25-9-8-14-2-1-3-17(23)10-14/h1-7,10-11,13,25H,8-9,12H2,(H2,24,27)
InChIKeyNJNPBCVVSCNNLR-UHFFFAOYSA-N
XLogP4.10
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide?
The IUPAC name of 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide (CID 59730199) is 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide.
What is the SMILES notation for 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide?
The canonical SMILES for 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide is NC(=O)c1ccc(Oc2ccc(CNCCc3cccc(F)c3)cn2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide?
The InChIKey is NJNPBCVVSCNNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c22-18-11-16(21(24)27)5-6-19(18)28-20-7-4-15(13-26-20)12-25-9-8-14-2-1-3-17(23)10-14/h1-7,10-11,13,25H,8-9,12H2,(H2,24,27).
What are the key properties of 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide?
3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide has a molecular weight of 399.85 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 59730199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).