4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid

C19H23BrF4N2O4 — CID 156748226

IUPAC4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid
SMILESCC(C)(C)CC(c1nc(Br)ccc1F)C1(C(=O)O)CCN(C(=O)O)C(C(F)(F)F)C1
InChIInChI=1S/C19H23BrF4N2O4/c1-17(2,3)8-10(14-11(21)4-5-13(20)25-14)18(15(27)28)6-7-26(16(29)30)12(9-18)19(22,23)24/h4-5,10,12H,6-9H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyNHTWPCGHDBOMNM-UHFFFAOYSA-N
MW499.30 g/mol
LogP5.28
Rot. Bonds4

About 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid

4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid (PubChem CID 156748226) has the molecular formula C19H23BrF4N2O4 and a molecular weight of 499.30 g/mol. Its IUPAC name is 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid
PubChem CID156748226
Molecular FormulaC19H23BrF4N2O4
Molecular Weight499.30 g/mol
Exact Mass498.08
IUPAC Name4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid
SMILESCC(C)(C)CC(c1nc(Br)ccc1F)C1(C(=O)O)CCN(C(=O)O)C(C(F)(F)F)C1
InChIInChI=1S/C19H23BrF4N2O4/c1-17(2,3)8-10(14-11(21)4-5-13(20)25-14)18(15(27)28)6-7-26(16(29)30)12(9-18)19(22,23)24/h4-5,10,12H,6-9H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyNHTWPCGHDBOMNM-UHFFFAOYSA-N
XLogP5.28
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.30
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid?
The IUPAC name of 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid (CID 156748226) is 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid is CC(C)(C)CC(c1nc(Br)ccc1F)C1(C(=O)O)CCN(C(=O)O)C(C(F)(F)F)C1.
What is the InChIKey of 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid?
The InChIKey is NHTWPCGHDBOMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF4N2O4/c1-17(2,3)8-10(14-11(21)4-5-13(20)25-14)18(15(27)28)6-7-26(16(29)30)12(9-18)19(22,23)24/h4-5,10,12H,6-9H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid?
4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid has a molecular weight of 499.30 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 156748226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).