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

C20H24F6N4O4 — CID 123533202

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

6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 123533202) has the molecular formula C20H24F6N4O4 and a molecular weight of 498.42 g/mol. Its IUPAC name is 6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 123533202
• Molecular Formula: C20H24F6N4O4
• Molecular Weight: 498.42 g/mol
• Exact Mass: 498.17
• IUPAC Name: 6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• SMILES: CN(c1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)O)cc1[N+](=O)[O-])C1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C20H24F6N4O4/c1-28(13-4-2-11(3-5-13)19(21,22)23)17-15(30(33)34)10-14(18(31)32)16(27-17)29-8-6-12(7-9-29)20(24,25)26/h10-13H,2-9H2,1H3,(H,31,32)
• InChIKey: QGZDUXJZRMWEEF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 99.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 123533202) is 6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid is CN(c1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)O)cc1[N+](=O)[O-])C1CCC(C(F)(F)F)CC1.

What is the InChIKey of 6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is QGZDUXJZRMWEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6N4O4/c1-28(13-4-2-11(3-5-13)19(21,22)23)17-15(30(33)34)10-14(18(31)32)16(27-17)29-8-6-12(7-9-29)20(24,25)26/h10-13H,2-9H2,1H3,(H,31,32).

What are the key properties of 6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 498.42 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123533202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).