4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide

C18H15F5N2O6 — CID 24661002

IUPAC4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCOc1cc(C(=O)N(C)Cc2ccccc2OC(F)(F)F)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H15F5N2O6/c1-24(9-10-5-3-4-6-13(10)31-18(21,22)23)16(26)11-7-14(29-2)15(30-17(19)20)8-12(11)25(27)28/h3-8,17H,9H2,1-2H3
InChIKeyPGNNJUPMFUFRSH-UHFFFAOYSA-N
MW450.32 g/mol
LogP4.38
Rot. Bonds8

About 4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide

4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 24661002) has the molecular formula C18H15F5N2O6 and a molecular weight of 450.32 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID24661002
Molecular FormulaC18H15F5N2O6
Molecular Weight450.32 g/mol
Exact Mass450.09
IUPAC Name4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCOc1cc(C(=O)N(C)Cc2ccccc2OC(F)(F)F)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H15F5N2O6/c1-24(9-10-5-3-4-6-13(10)31-18(21,22)23)16(26)11-7-14(29-2)15(30-17(19)20)8-12(11)25(27)28/h3-8,17H,9H2,1-2H3
InChIKeyPGNNJUPMFUFRSH-UHFFFAOYSA-N
XLogP4.38
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide
CID 32895805
N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide
CID 46418358
N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35538420
3-methoxy-N-methyl-4-propan-2-yloxy-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 46539241
N-methyl-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 38075077
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide
CID 86849761
4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
CID 24654795
2-(2-methoxyethoxy)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 55997231
2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 37228548
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407103

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (CID 24661002) is 4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is COc1cc(C(=O)N(C)Cc2ccccc2OC(F)(F)F)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is PGNNJUPMFUFRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N2O6/c1-24(9-10-5-3-4-6-13(10)31-18(21,22)23)16(26)11-7-14(29-2)15(30-17(19)20)8-12(11)25(27)28/h3-8,17H,9H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 450.32 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 24661002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).