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

C21H21Cl3FN3O2 — CID 68749884

IUPAC3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1ccc(Oc2ccc(CNCCc3cccc(F)c3)cn2)c(Cl)c1
InChIInChI=1S/C21H19ClFN3O2.2ClH/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);2*1H
InChIKeyPLBUHHDVFURADA-UHFFFAOYSA-N
MW472.78 g/mol
LogP4.94
Rot. Bonds8

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

3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide;dihydrochloride (PubChem CID 68749884) has the molecular formula C21H21Cl3FN3O2 and a molecular weight of 472.78 g/mol. Its IUPAC name is 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide;dihydrochloride.

Molecular Properties

Compound Name3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide;dihydrochloride
PubChem CID68749884
Molecular FormulaC21H21Cl3FN3O2
Molecular Weight472.78 g/mol
Exact Mass471.07
IUPAC Name3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1ccc(Oc2ccc(CNCCc3cccc(F)c3)cn2)c(Cl)c1
InChIInChI=1S/C21H19ClFN3O2.2ClH/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);2*1H
InChIKeyPLBUHHDVFURADA-UHFFFAOYSA-N
XLogP4.94
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.78
LogP ≤ 54.94
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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Related Compounds

6-[2-chloro-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-3-carboxamide
CID 68746402
6-[4-[2-[2-(3-chlorophenyl)ethylamino]ethyl]phenoxy]pyridine-3-carboxamide
CID 68746071
6-[[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carboxamide
CID 11440723
3-methoxy-4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 142891069
6-[[5-[2-(3-fluorophenyl)ethylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-3-carboxamide
CID 11338680
methyl 6-(2-chloro-4-fluorophenoxy)pyridine-3-carboxylate
CID 134204705
2-[2-chloro-4-[[2-(3-fluorophenyl)ethylamino]methyl]-6-methoxyphenoxy]acetamide
CID 35607506
6-[[5-[2-(3-fluorophenyl)ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-3-carboxamide
CID 11211889
4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 87559634
3-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]benzamide
CID 32636811
6-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]pyridine-3-carboxamide
CID 68752063
1-[2-(3-chlorophenyl)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea
CID 52642916

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide;dihydrochloride?
The IUPAC name of 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide;dihydrochloride (CID 68749884) is 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide;dihydrochloride.
What is the SMILES notation for 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide;dihydrochloride?
The canonical SMILES for 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is PLBUHHDVFURADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2.2ClH/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);2*1H.
What are the key properties of 3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide;dihydrochloride?
3-chloro-4-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-pyridinyl]oxy]benzamide;dihydrochloride has a molecular weight of 472.78 g/mol, XLogP of 4.94, 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;dihydrochloride is sourced from PubChem (CID 68749884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).