4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C19H22F3N7O5 — CID 5157174

IUPAC4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)N1C
InChIInChI=1S/C19H22F3N7O5/c1-23-16-14(28(31)32)11-15(29(33)34)17(25(16)2)26-6-8-27(9-7-26)18(30)24-13-5-3-4-12(10-13)19(20,21)22/h3-5,10,23H,6-9,11H2,1-2H3,(H,24,30)
InChIKeyJUIRAEASJSVJBA-UHFFFAOYSA-N
MW485.42 g/mol
LogP2.30
Rot. Bonds5

About 4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 5157174) has the molecular formula C19H22F3N7O5 and a molecular weight of 485.42 g/mol. Its IUPAC name is 4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID5157174
Molecular FormulaC19H22F3N7O5
Molecular Weight485.42 g/mol
Exact Mass485.16
IUPAC Name4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)N1C
InChIInChI=1S/C19H22F3N7O5/c1-23-16-14(28(31)32)11-15(29(33)34)17(25(16)2)26-6-8-27(9-7-26)18(30)24-13-5-3-4-12(10-13)19(20,21)22/h3-5,10,23H,6-9,11H2,1-2H3,(H,24,30)
InChIKeyJUIRAEASJSVJBA-UHFFFAOYSA-N
XLogP2.30
TPSA137.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 5157174) is 4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)N1C.
What is the InChIKey of 4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is JUIRAEASJSVJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O5/c1-23-16-14(28(31)32)11-15(29(33)34)17(25(16)2)26-6-8-27(9-7-26)18(30)24-13-5-3-4-12(10-13)19(20,21)22/h3-5,10,23H,6-9,11H2,1-2H3,(H,24,30).
What are the key properties of 4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 485.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-6-(methylamino)-3,5-dinitro-4H-pyridin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 5157174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).