N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide

C14H20F3N5O4 — CID 129239766

IUPACN-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cc([N+](=O)[O-])c(N(C)CCN(C)C)nc1OCC(F)(F)F
InChIInChI=1S/C14H20F3N5O4/c1-9(23)18-10-7-11(22(24)25)12(21(4)6-5-20(2)3)19-13(10)26-8-14(15,16)17/h7H,5-6,8H2,1-4H3,(H,18,23)
InChIKeyPPQACIQMAISYTP-UHFFFAOYSA-N
MW379.34 g/mol
LogP1.89
Rot. Bonds8

About N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide

N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide (PubChem CID 129239766) has the molecular formula C14H20F3N5O4 and a molecular weight of 379.34 g/mol. Its IUPAC name is N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide
PubChem CID129239766
Molecular FormulaC14H20F3N5O4
Molecular Weight379.34 g/mol
Exact Mass379.15
IUPAC NameN-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cc([N+](=O)[O-])c(N(C)CCN(C)C)nc1OCC(F)(F)F
InChIInChI=1S/C14H20F3N5O4/c1-9(23)18-10-7-11(22(24)25)12(21(4)6-5-20(2)3)19-13(10)26-8-14(15,16)17/h7H,5-6,8H2,1-4H3,(H,18,23)
InChIKeyPPQACIQMAISYTP-UHFFFAOYSA-N
XLogP1.89
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide?
The IUPAC name of N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide (CID 129239766) is N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide.
What is the SMILES notation for N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide?
The canonical SMILES for N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide is CC(=O)Nc1cc([N+](=O)[O-])c(N(C)CCN(C)C)nc1OCC(F)(F)F.
What is the InChIKey of N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide?
The InChIKey is PPQACIQMAISYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O4/c1-9(23)18-10-7-11(22(24)25)12(21(4)6-5-20(2)3)19-13(10)26-8-14(15,16)17/h7H,5-6,8H2,1-4H3,(H,18,23).
What are the key properties of N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide?
N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide has a molecular weight of 379.34 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide is sourced from PubChem (CID 129239766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).