N-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

C21H22Cl2FN3O2 — CID 155883254

IUPACN-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cc(Cl)ccc3F)N2)c1
InChIInChI=1S/C21H22Cl2FN3O2/c1-11(2)21(29)25-10-12-3-5-16(23)14(7-12)20-26-18(9-19(28)27-20)15-8-13(22)4-6-17(15)24/h3-8,11,18,20,26H,9-10H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyRMRJAUJEMOQLDZ-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.25
Rot. Bonds5

About N-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883254) has the molecular formula C21H22Cl2FN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883254
Molecular FormulaC21H22Cl2FN3O2
Molecular Weight438.33 g/mol
Exact Mass437.11
IUPAC NameN-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cc(Cl)ccc3F)N2)c1
InChIInChI=1S/C21H22Cl2FN3O2/c1-11(2)21(29)25-10-12-3-5-16(23)14(7-12)20-26-18(9-19(28)27-20)15-8-13(22)4-6-17(15)24/h3-8,11,18,20,26H,9-10H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyRMRJAUJEMOQLDZ-UHFFFAOYSA-N
XLogP4.25
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883254) is N-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cc(Cl)ccc3F)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is RMRJAUJEMOQLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O2/c1-11(2)21(29)25-10-12-3-5-16(23)14(7-12)20-26-18(9-19(28)27-20)15-8-13(22)4-6-17(15)24/h3-8,11,18,20,26H,9-10H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of N-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 438.33 g/mol, XLogP of 4.25, 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-(5-chloro-2-fluorophenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).