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

C23H23Cl2FN4O2 — CID 155883228

IUPACN-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C(C#N)C(c3ccc(Cl)cc3F)N2)c1
InChIInChI=1S/C23H23Cl2FN4O2/c1-23(2,3)22(32)28-11-12-4-7-17(25)15(8-12)20-29-19(16(10-27)21(31)30-20)14-6-5-13(24)9-18(14)26/h4-9,16,19-20,29H,11H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyMRVMWRFIBZIEOI-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.39
Rot. Bonds4

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

N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 155883228) has the molecular formula C23H23Cl2FN4O2 and a molecular weight of 477.37 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID155883228
Molecular FormulaC23H23Cl2FN4O2
Molecular Weight477.37 g/mol
Exact Mass476.12
IUPAC NameN-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C(C#N)C(c3ccc(Cl)cc3F)N2)c1
InChIInChI=1S/C23H23Cl2FN4O2/c1-23(2,3)22(32)28-11-12-4-7-17(25)15(8-12)20-29-19(16(10-27)21(31)30-20)14-6-5-13(24)9-18(14)26/h4-9,16,19-20,29H,11H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyMRVMWRFIBZIEOI-UHFFFAOYSA-N
XLogP4.39
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide (CID 155883228) is N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C(C#N)C(c3ccc(Cl)cc3F)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is MRVMWRFIBZIEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O2/c1-23(2,3)22(32)28-11-12-4-7-17(25)15(8-12)20-29-19(16(10-27)21(31)30-20)14-6-5-13(24)9-18(14)26/h4-9,16,19-20,29H,11H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 477.37 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 155883228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).