N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide

C17H12F4N2O4 — CID 166184902

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H12F4N2O4/c18-10-4-11(19)15(21)9(14(10)20)6-23-17(25)16(24)22-5-8-1-2-12-13(3-8)27-7-26-12/h1-4H,5-7H2,(H,22,24)(H,23,25)
InChIKeyGHZSKIKIHARAEP-UHFFFAOYSA-N
MW384.29 g/mol
LogP1.90
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide (PubChem CID 166184902) has the molecular formula C17H12F4N2O4 and a molecular weight of 384.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide
PubChem CID166184902
Molecular FormulaC17H12F4N2O4
Molecular Weight384.29 g/mol
Exact Mass384.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H12F4N2O4/c18-10-4-11(19)15(21)9(14(10)20)6-23-17(25)16(24)22-5-8-1-2-12-13(3-8)27-7-26-12/h1-4H,5-7H2,(H,22,24)(H,23,25)
InChIKeyGHZSKIKIHARAEP-UHFFFAOYSA-N
XLogP1.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide
CID 44999501
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide
CID 58348844
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502994
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide (CID 166184902) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide?
The InChIKey is GHZSKIKIHARAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O4/c18-10-4-11(19)15(21)9(14(10)20)6-23-17(25)16(24)22-5-8-1-2-12-13(3-8)27-7-26-12/h1-4H,5-7H2,(H,22,24)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide has a molecular weight of 384.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide is sourced from PubChem (CID 166184902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).