1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea

C22H20Cl2FN3O2 — CID 58019951

IUPAC1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea
SMILESCOc1ccc(Cc2ccc(NC(=O)NCCCl)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H20Cl2FN3O2/c1-30-18-7-6-16(21(25)20(18)15-3-2-4-17(24)12-15)11-14-5-8-19(27-13-14)28-22(29)26-10-9-23/h2-8,12-13H,9-11H2,1H3,(H2,26,27,28,29)
InChIKeyLOKWYFFZXWEJKD-UHFFFAOYSA-N
MW448.33 g/mol
LogP5.50
Rot. Bonds7

About 1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea

1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea (PubChem CID 58019951) has the molecular formula C22H20Cl2FN3O2 and a molecular weight of 448.33 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea
PubChem CID58019951
Molecular FormulaC22H20Cl2FN3O2
Molecular Weight448.33 g/mol
Exact Mass447.09
IUPAC Name1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea
SMILESCOc1ccc(Cc2ccc(NC(=O)NCCCl)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H20Cl2FN3O2/c1-30-18-7-6-16(21(25)20(18)15-3-2-4-17(24)12-15)11-14-5-8-19(27-13-14)28-22(29)26-10-9-23/h2-8,12-13H,9-11H2,1H3,(H2,26,27,28,29)
InChIKeyLOKWYFFZXWEJKD-UHFFFAOYSA-N
XLogP5.50
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea (CID 58019951) is 1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea is COc1ccc(Cc2ccc(NC(=O)NCCCl)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea?
The InChIKey is LOKWYFFZXWEJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O2/c1-30-18-7-6-16(21(25)20(18)15-3-2-4-17(24)12-15)11-14-5-8-19(27-13-14)28-22(29)26-10-9-23/h2-8,12-13H,9-11H2,1H3,(H2,26,27,28,29).
What are the key properties of 1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea?
1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea has a molecular weight of 448.33 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]urea is sourced from PubChem (CID 58019951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).