2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide

C21H23ClFN3O2 — CID 20968804

IUPAC2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2CCCN(Cc3ccc(F)cc3Cl)C2=O)cc1
InChIInChI=1S/C21H23ClFN3O2/c1-15-3-5-16(6-4-15)12-24-20(27)14-26-10-2-9-25(21(26)28)13-17-7-8-18(23)11-19(17)22/h3-8,11H,2,9-10,12-14H2,1H3,(H,24,27)
InChIKeySKJJFBMSYPYXRT-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.73
Rot. Bonds6

About 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 20968804) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID20968804
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2CCCN(Cc3ccc(F)cc3Cl)C2=O)cc1
InChIInChI=1S/C21H23ClFN3O2/c1-15-3-5-16(6-4-15)12-24-20(27)14-26-10-2-9-25(21(26)28)13-17-7-8-18(23)11-19(17)22/h3-8,11H,2,9-10,12-14H2,1H3,(H,24,27)
InChIKeySKJJFBMSYPYXRT-UHFFFAOYSA-N
XLogP3.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide with MolForge

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Related Compounds

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CID 44177478
1-benzyl-3-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 57889141
1-Benzyl-3-[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]urea
CID 1450078
1-[1-[(2-Chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-cyclohexylurea
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1-[1-[(2-Chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(phenylmethyl)urea
CID 1450131

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 20968804) is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN2CCCN(Cc3ccc(F)cc3Cl)C2=O)cc1.
What is the InChIKey of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is SKJJFBMSYPYXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-15-3-5-16(6-4-15)12-24-20(27)14-26-10-2-9-25(21(26)28)13-17-7-8-18(23)11-19(17)22/h3-8,11H,2,9-10,12-14H2,1H3,(H,24,27).
What are the key properties of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 403.89 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 20968804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).