3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide

C22H19F2N3O2 — CID 109057750

IUPAC3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide
SMILESCN(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)cc1
InChIInChI=1S/C22H19F2N3O2/c1-27(2)18-9-6-16(7-10-18)25-21(28)14-4-3-5-15(12-14)22(29)26-17-8-11-19(23)20(24)13-17/h3-13H,1-2H3,(H,25,28)(H,26,29)
InChIKeyKCAFAGLDWWENSY-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.54
Rot. Bonds5

About 3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide

3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide (PubChem CID 109057750) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide
PubChem CID109057750
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide
SMILESCN(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)cc1
InChIInChI=1S/C22H19F2N3O2/c1-27(2)18-9-6-16(7-10-18)25-21(28)14-4-3-5-15(12-14)22(29)26-17-8-11-19(23)20(24)13-17/h3-13H,1-2H3,(H,25,28)(H,26,29)
InChIKeyKCAFAGLDWWENSY-UHFFFAOYSA-N
XLogP4.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(carbamoylamino)-N-[4-(dimethylamino)phenyl]benzamide
CID 78776448
1-N-[4-(dimethylamino)phenyl]-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide
CID 109056881
1-N-(3,4-difluorophenyl)-3-N-(2,3-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057283
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
N-[4-(dimethylamino)phenyl]-3-(dimethylsulfamoyl)benzamide
CID 110356126
1-N-(3,4-difluorophenyl)-3-N-(2-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057618
3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide
CID 109056729
3-(dimethylamino)-N-(4-methylphenyl)benzamide
CID 7899886
N-(3,4-difluorophenyl)-2-(dimethylamino)pyrimidine-5-carboxamide
CID 53007857
N-[4-(diethylamino)phenyl]-3-(dimethylamino)benzamide
CID 8761945
N-[4-(3-acetylanilino)phenyl]-3,4-difluorobenzamide
CID 112988151
3-bromo-N-[3-(dimethylamino)phenyl]-4-fluorobenzamide
CID 107952935

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide (CID 109057750) is 3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide is CN(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)cc1.
What is the InChIKey of 3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is KCAFAGLDWWENSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c1-27(2)18-9-6-16(7-10-18)25-21(28)14-4-3-5-15(12-14)22(29)26-17-8-11-19(23)20(24)13-17/h3-13H,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide?
3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 395.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 109057750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).