4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid

C20H16Br2F2N4O2 — CID 174166725

IUPAC4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(-c3ccc(Br)cc3F)nnc2-c2ccc(Br)cc2F)CC1
InChIInChI=1S/C20H16Br2F2N4O2/c21-11-1-3-14(16(23)9-11)18-25-26-19(15-4-2-12(22)10-17(15)24)28(18)13-5-7-27(8-6-13)20(29)30/h1-4,9-10,13H,5-8H2,(H,29,30)
InChIKeyMYFFOFSLZCMGNM-UHFFFAOYSA-N
MW542.18 g/mol
LogP5.73
Rot. Bonds3

About 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid

4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid (PubChem CID 174166725) has the molecular formula C20H16Br2F2N4O2 and a molecular weight of 542.18 g/mol. Its IUPAC name is 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid
PubChem CID174166725
Molecular FormulaC20H16Br2F2N4O2
Molecular Weight542.18 g/mol
Exact Mass539.96
IUPAC Name4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(-c3ccc(Br)cc3F)nnc2-c2ccc(Br)cc2F)CC1
InChIInChI=1S/C20H16Br2F2N4O2/c21-11-1-3-14(16(23)9-11)18-25-26-19(15-4-2-12(22)10-17(15)24)28(18)13-5-7-27(8-6-13)20(29)30/h1-4,9-10,13H,5-8H2,(H,29,30)
InChIKeyMYFFOFSLZCMGNM-UHFFFAOYSA-N
XLogP5.73
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.18
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid (CID 174166725) is 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(n2c(-c3ccc(Br)cc3F)nnc2-c2ccc(Br)cc2F)CC1.
What is the InChIKey of 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid?
The InChIKey is MYFFOFSLZCMGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2F2N4O2/c21-11-1-3-14(16(23)9-11)18-25-26-19(15-4-2-12(22)10-17(15)24)28(18)13-5-7-27(8-6-13)20(29)30/h1-4,9-10,13H,5-8H2,(H,29,30).
What are the key properties of 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid?
4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid has a molecular weight of 542.18 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174166725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).