N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide

C21H21F2N3O4 — CID 47783140

IUPACN-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide
SMILESCCC(NC(=O)c1ccc(N2NC(=O)CCC2=O)cc1)c1ccccc1OC(F)F
InChIInChI=1S/C21H21F2N3O4/c1-2-16(15-5-3-4-6-17(15)30-21(22)23)24-20(29)13-7-9-14(10-8-13)26-19(28)12-11-18(27)25-26/h3-10,16,21H,2,11-12H2,1H3,(H,24,29)(H,25,27)
InChIKeyRIHJAZUDUFTIEM-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.33
Rot. Bonds7

About N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide

N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide (PubChem CID 47783140) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide
PubChem CID47783140
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide
SMILESCCC(NC(=O)c1ccc(N2NC(=O)CCC2=O)cc1)c1ccccc1OC(F)F
InChIInChI=1S/C21H21F2N3O4/c1-2-16(15-5-3-4-6-17(15)30-21(22)23)24-20(29)13-7-9-14(10-8-13)26-19(28)12-11-18(27)25-26/h3-10,16,21H,2,11-12H2,1H3,(H,24,29)(H,25,27)
InChIKeyRIHJAZUDUFTIEM-UHFFFAOYSA-N
XLogP3.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[1-[2-(difluoromethoxy)phenyl]propylcarbamoyl]phenoxy]benzamide
CID 56545716
N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(ethylsulfamoyl)benzamide
CID 55656191
N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide
CID 119037362
N-[(1S)-1-[2-(difluoromethoxy)phenyl]propyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 38979661
3-benzamido-N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-methylbenzamide
CID 55656426
N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55672746
N-[(1R)-1-[2-(difluoromethoxy)phenyl]propyl]-2-(2-oxoazepan-1-yl)acetamide
CID 34696990
3-acetamido-N-[1-[2-(difluoromethoxy)phenyl]propyl]benzamide
CID 42959688
N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 55672960
N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560678
N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 55849910
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 55656137

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide (CID 47783140) is N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide is CCC(NC(=O)c1ccc(N2NC(=O)CCC2=O)cc1)c1ccccc1OC(F)F.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide?
The InChIKey is RIHJAZUDUFTIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-2-16(15-5-3-4-6-17(15)30-21(22)23)24-20(29)13-7-9-14(10-8-13)26-19(28)12-11-18(27)25-26/h3-10,16,21H,2,11-12H2,1H3,(H,24,29)(H,25,27).
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide?
N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide has a molecular weight of 417.41 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide is sourced from PubChem (CID 47783140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).