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

C14H13BrF4N2O4 — CID 164884448

IUPAC4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCC(Cc2nc(Br)ccc2F)(C(=O)O)CC1C(F)(F)F
InChIInChI=1S/C14H13BrF4N2O4/c15-10-2-1-7(16)8(20-10)5-13(11(22)23)3-4-21(12(24)25)9(6-13)14(17,18)19/h1-2,9H,3-6H2,(H,22,23)(H,24,25)
InChIKeyYQYJFYJRAMQFAJ-UHFFFAOYSA-N
MW429.16 g/mol
LogP3.30
Rot. Bonds3

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

4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid (PubChem CID 164884448) has the molecular formula C14H13BrF4N2O4 and a molecular weight of 429.16 g/mol. Its IUPAC name is 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid
PubChem CID164884448
Molecular FormulaC14H13BrF4N2O4
Molecular Weight429.16 g/mol
Exact Mass428.00
IUPAC Name4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCC(Cc2nc(Br)ccc2F)(C(=O)O)CC1C(F)(F)F
InChIInChI=1S/C14H13BrF4N2O4/c15-10-2-1-7(16)8(20-10)5-13(11(22)23)3-4-21(12(24)25)9(6-13)14(17,18)19/h1-2,9H,3-6H2,(H,22,23)(H,24,25)
InChIKeyYQYJFYJRAMQFAJ-UHFFFAOYSA-N
XLogP3.30
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.16
LogP ≤ 53.30
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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Launch Full Analysis

Related Compounds

1-O-tert-butyl 4-O-methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
CID 121333413
(2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
CID 121334485
methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidine-4-carboxylate
CID 138565956
Methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate
CID 155777084
4-[(3-Bromo-5-fluoro-2-pyridinyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156068472
1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylate
CID 156466613
1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2,2-dimethylpiperidine-1,4-dicarboxylate
CID 156534138
1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
CID 156534273
Methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-4-carboxylate;dihydrochloride
CID 156748220
4-[1-(6-Bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid
CID 156748222
4-[1-(6-Bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid
CID 156748226
methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 163303777

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid?
The IUPAC name of 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid (CID 164884448) is 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid is O=C(O)N1CCC(Cc2nc(Br)ccc2F)(C(=O)O)CC1C(F)(F)F.
What is the InChIKey of 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid?
The InChIKey is YQYJFYJRAMQFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF4N2O4/c15-10-2-1-7(16)8(20-10)5-13(11(22)23)3-4-21(12(24)25)9(6-13)14(17,18)19/h1-2,9H,3-6H2,(H,22,23)(H,24,25).
What are the key properties of 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid?
4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid has a molecular weight of 429.16 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 164884448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).