N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide

C13H17F3N4O4 — CID 141419226

IUPACN-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide
SMILESCC(=O)N(C)CCN(C)c1ccc([N+](=O)[O-])c(OCC(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O4/c1-9(21)18(2)6-7-19(3)11-5-4-10(20(22)23)12(17-11)24-8-13(14,15)16/h4-5H,6-8H2,1-3H3
InChIKeySCXOZRJHYZRDHG-UHFFFAOYSA-N
MW350.30 g/mol
LogP1.85
Rot. Bonds7

About N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide

N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide (PubChem CID 141419226) has the molecular formula C13H17F3N4O4 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide
PubChem CID141419226
Molecular FormulaC13H17F3N4O4
Molecular Weight350.30 g/mol
Exact Mass350.12
IUPAC NameN-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide
SMILESCC(=O)N(C)CCN(C)c1ccc([N+](=O)[O-])c(OCC(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O4/c1-9(21)18(2)6-7-19(3)11-5-4-10(20(22)23)12(17-11)24-8-13(14,15)16/h4-5H,6-8H2,1-3H3
InChIKeySCXOZRJHYZRDHG-UHFFFAOYSA-N
XLogP1.85
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide?
The IUPAC name of N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide (CID 141419226) is N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide.
What is the SMILES notation for N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide?
The canonical SMILES for N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide is CC(=O)N(C)CCN(C)c1ccc([N+](=O)[O-])c(OCC(F)(F)F)n1.
What is the InChIKey of N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide?
The InChIKey is SCXOZRJHYZRDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O4/c1-9(21)18(2)6-7-19(3)11-5-4-10(20(22)23)12(17-11)24-8-13(14,15)16/h4-5H,6-8H2,1-3H3.
What are the key properties of N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide?
N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide has a molecular weight of 350.30 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethyl]acetamide is sourced from PubChem (CID 141419226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).