N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide

C18H13F3N6O4 — CID 24982270

IUPACN-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13F3N6O4/c1-25(7-15(28)24-12-4-3-11(19)16(20)17(12)21)18(29)10-2-5-13(14(6-10)27(30)31)26-9-22-8-23-26/h2-6,8-9H,7H2,1H3,(H,24,28)
InChIKeyLAZUHZMRYPXDDU-UHFFFAOYSA-N
MW434.33 g/mol
LogP2.30
Rot. Bonds6

About N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide

N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24982270) has the molecular formula C18H13F3N6O4 and a molecular weight of 434.33 g/mol. Its IUPAC name is N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24982270
Molecular FormulaC18H13F3N6O4
Molecular Weight434.33 g/mol
Exact Mass434.10
IUPAC NameN-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13F3N6O4/c1-25(7-15(28)24-12-4-3-11(19)16(20)17(12)21)18(29)10-2-5-13(14(6-10)27(30)31)26-9-22-8-23-26/h2-6,8-9H,7H2,1H3,(H,24,28)
InChIKeyLAZUHZMRYPXDDU-UHFFFAOYSA-N
XLogP2.30
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide (CID 24982270) is N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide is CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is LAZUHZMRYPXDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O4/c1-25(7-15(28)24-12-4-3-11(19)16(20)17(12)21)18(29)10-2-5-13(14(6-10)27(30)31)26-9-22-8-23-26/h2-6,8-9H,7H2,1H3,(H,24,28).
What are the key properties of N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide?
N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 434.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24982270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).