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

C13H15F3N4O4 — CID 67958409

IUPAC6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCNc1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N4O4/c1-17-10-9(20(23)24)6-8(12(21)22)11(18-10)19-4-2-7(3-5-19)13(14,15)16/h6-7H,2-5H2,1H3,(H,17,18)(H,21,22)
InChIKeyAVBLSIBSYQTSCA-UHFFFAOYSA-N
MW348.28 g/mol
LogP2.51
Rot. Bonds4

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

6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 67958409) has the molecular formula C13H15F3N4O4 and a molecular weight of 348.28 g/mol. Its IUPAC name is 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID67958409
Molecular FormulaC13H15F3N4O4
Molecular Weight348.28 g/mol
Exact Mass348.10
IUPAC Name6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCNc1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N4O4/c1-17-10-9(20(23)24)6-8(12(21)22)11(18-10)19-4-2-7(3-5-19)13(14,15)16/h6-7H,2-5H2,1H3,(H,17,18)(H,21,22)
InChIKeyAVBLSIBSYQTSCA-UHFFFAOYSA-N
XLogP2.51
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
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 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 67958409) is 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid is CNc1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is AVBLSIBSYQTSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O4/c1-17-10-9(20(23)24)6-8(12(21)22)11(18-10)19-4-2-7(3-5-19)13(14,15)16/h6-7H,2-5H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 348.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67958409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).