ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate

C15H19F3N4O4 — CID 67957578

IUPACethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(NC)nc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H19F3N4O4/c1-3-26-14(23)10-8-11(22(24)25)12(19-2)20-13(10)21-6-4-9(5-7-21)15(16,17)18/h8-9H,3-7H2,1-2H3,(H,19,20)
InChIKeyCHHAFJCINUAZHJ-UHFFFAOYSA-N
MW376.34 g/mol
LogP2.99
Rot. Bonds5

About ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate

ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 67957578) has the molecular formula C15H19F3N4O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID67957578
Molecular FormulaC15H19F3N4O4
Molecular Weight376.34 g/mol
Exact Mass376.14
IUPAC Nameethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(NC)nc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H19F3N4O4/c1-3-26-14(23)10-8-11(22(24)25)12(19-2)20-13(10)21-6-4-9(5-7-21)15(16,17)18/h8-9H,3-7H2,1-2H3,(H,19,20)
InChIKeyCHHAFJCINUAZHJ-UHFFFAOYSA-N
XLogP2.99
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 52.99
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 ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate (CID 67957578) is ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])c(NC)nc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is CHHAFJCINUAZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O4/c1-3-26-14(23)10-8-11(22(24)25)12(19-2)20-13(10)21-6-4-9(5-7-21)15(16,17)18/h8-9H,3-7H2,1-2H3,(H,19,20).
What are the key properties of ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate?
ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 376.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67957578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).