N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide

C24H19Cl2F2N3O2 — CID 46069694

IUPACN-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1)c1ccc(F)cc1F
InChIInChI=1S/C24H19Cl2F2N3O2/c25-20-9-2-15(12-21(20)26)14-30-10-1-11-31(24(30)33)18-6-4-17(5-7-18)29-23(32)19-8-3-16(27)13-22(19)28/h2-9,12-13H,1,10-11,14H2,(H,29,32)
InChIKeyVDMPNEAHBAFAFF-UHFFFAOYSA-N
MW490.34 g/mol
LogP6.36
Rot. Bonds5

About N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide

N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide (PubChem CID 46069694) has the molecular formula C24H19Cl2F2N3O2 and a molecular weight of 490.34 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide
PubChem CID46069694
Molecular FormulaC24H19Cl2F2N3O2
Molecular Weight490.34 g/mol
Exact Mass489.08
IUPAC NameN-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1)c1ccc(F)cc1F
InChIInChI=1S/C24H19Cl2F2N3O2/c25-20-9-2-15(12-21(20)26)14-30-10-1-11-31(24(30)33)18-6-4-17(5-7-18)29-23(32)19-8-3-16(27)13-22(19)28/h2-9,12-13H,1,10-11,14H2,(H,29,32)
InChIKeyVDMPNEAHBAFAFF-UHFFFAOYSA-N
XLogP6.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.34
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide (CID 46069694) is N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide is O=C(Nc1ccc(N2CCCN(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1)c1ccc(F)cc1F.
What is the InChIKey of N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide?
The InChIKey is VDMPNEAHBAFAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F2N3O2/c25-20-9-2-15(12-21(20)26)14-30-10-1-11-31(24(30)33)18-6-4-17(5-7-18)29-23(32)19-8-3-16(27)13-22(19)28/h2-9,12-13H,1,10-11,14H2,(H,29,32).
What are the key properties of N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide?
N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide has a molecular weight of 490.34 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2,4-difluorobenzamide is sourced from PubChem (CID 46069694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).