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

C20H27ClFN3O2 — CID 3239880

IUPAC2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(NC(=O)CN2CCCN(Cc3ccc(F)cc3Cl)C2=O)CC1
InChIInChI=1S/C20H27ClFN3O2/c1-14-3-7-17(8-4-14)23-19(26)13-25-10-2-9-24(20(25)27)12-15-5-6-16(22)11-18(15)21/h5-6,11,14,17H,2-4,7-10,12-13H2,1H3,(H,23,26)
InChIKeyHLBPXGMPSRGQNF-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.80
Rot. Bonds5

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

2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(4-methylcyclohexyl)acetamide (PubChem CID 3239880) has the molecular formula C20H27ClFN3O2 and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(4-methylcyclohexyl)acetamide
PubChem CID3239880
Molecular FormulaC20H27ClFN3O2
Molecular Weight395.91 g/mol
Exact Mass395.18
IUPAC Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(NC(=O)CN2CCCN(Cc3ccc(F)cc3Cl)C2=O)CC1
InChIInChI=1S/C20H27ClFN3O2/c1-14-3-7-17(8-4-14)23-19(26)13-25-10-2-9-24(20(25)27)12-15-5-6-16(22)11-18(15)21/h5-6,11,14,17H,2-4,7-10,12-13H2,1H3,(H,23,26)
InChIKeyHLBPXGMPSRGQNF-UHFFFAOYSA-N
XLogP3.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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6-[3 (R)-Amino-piperidin-1-yl]-1-(2-chloro-5-fluoro-benzyl)-3-methyl-1H-pyrimidine-2,4-dione
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4-[(2-chloro-4-fluorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
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CID 67142711
1-Benzyl-3-[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]urea
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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-methylcyclohexyl)acetamide?
The IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(4-methylcyclohexyl)acetamide (CID 3239880) is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(4-methylcyclohexyl)acetamide is CC1CCC(NC(=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-methylcyclohexyl)acetamide?
The InChIKey is HLBPXGMPSRGQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN3O2/c1-14-3-7-17(8-4-14)23-19(26)13-25-10-2-9-24(20(25)27)12-15-5-6-16(22)11-18(15)21/h5-6,11,14,17H,2-4,7-10,12-13H2,1H3,(H,23,26).
What are the key properties of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(4-methylcyclohexyl)acetamide?
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(4-methylcyclohexyl)acetamide has a molecular weight of 395.91 g/mol, XLogP of 3.80, 5 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-methylcyclohexyl)acetamide is sourced from PubChem (CID 3239880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).