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

C20H24F6N4O4 — CID 123533202

IUPAC6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCN(c1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)O)cc1[N+](=O)[O-])C1CCC(C(F)(F)F)CC1
InChIInChI=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)
InChIKeyQGZDUXJZRMWEEF-UHFFFAOYSA-N
MW498.42 g/mol
LogP5.02
Rot. Bonds5

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 Name6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID123533202
Molecular FormulaC20H24F6N4O4
Molecular Weight498.42 g/mol
Exact Mass498.17
IUPAC Name6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCN(c1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)O)cc1[N+](=O)[O-])C1CCC(C(F)(F)F)CC1
InChIInChI=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)
InChIKeyQGZDUXJZRMWEEF-UHFFFAOYSA-N
XLogP5.02
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
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-[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).