N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

C21H23ClFN3O2 — CID 155883256

IUPACN-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccccc3F)N2)c1
InChIInChI=1S/C21H23ClFN3O2/c1-12(2)21(28)24-11-13-7-8-16(22)15(9-13)20-25-18(10-19(27)26-20)14-5-3-4-6-17(14)23/h3-9,12,18,20,25H,10-11H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyBBERDFVXPYUKIG-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.60
Rot. Bonds5

About N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883256) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883256
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC NameN-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccccc3F)N2)c1
InChIInChI=1S/C21H23ClFN3O2/c1-12(2)21(28)24-11-13-7-8-16(22)15(9-13)20-25-18(10-19(27)26-20)14-5-3-4-6-17(14)23/h3-9,12,18,20,25H,10-11H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyBBERDFVXPYUKIG-UHFFFAOYSA-N
XLogP3.60
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide with MolForge

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Related Compounds

N-((1S)-3-(4-(2-(4-chlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
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N-(1-benzylpiperidin-4-yl)-2-(2-chloro-6-fluorophenyl)acetamide
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N-(1-benzylpiperidin-4-yl)-2-(2-chlorophenyl)acetamide
CID 10736122
1-benzyl-3-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 57889141
US10676446, Example 163
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US10710967, Example 1
CID 155883228
US10710967, Example 21
CID 155883246
US10710967, Example 37
CID 155883261
US10710967, Example 223
CID 155883440
N-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)acetamide
CID 1245023
2-[3-(2-chloro-4-fluorobenzyl)-2-oxotetrahydropyrimidin-1(2H)-yl]-N-(4-methylcyclohexyl)acetamide
CID 3239880
N~4~-(2-chloro-4-fluorobenzyl)-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide
CID 3242928

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883256) is N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccccc3F)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is BBERDFVXPYUKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-12(2)21(28)24-11-13-7-8-16(22)15(9-13)20-25-18(10-19(27)26-20)14-5-3-4-6-17(14)23/h3-9,12,18,20,25H,10-11H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 403.89 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).