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

C20H18Br2F2N4 — CID 170665494

IUPAC4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-1-methylpiperidine
SMILESCN1CCC(n2c(-c3ccc(Br)cc3F)nnc2-c2ccc(Br)cc2F)CC1
InChIInChI=1S/C20H18Br2F2N4/c1-27-8-6-14(7-9-27)28-19(15-4-2-12(21)10-17(15)23)25-26-20(28)16-5-3-13(22)11-18(16)24/h2-5,10-11,14H,6-9H2,1H3
InChIKeyXNVRKYSVHHXPQH-UHFFFAOYSA-N
MW512.20 g/mol
LogP5.68
Rot. Bonds3

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

4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-1-methylpiperidine (PubChem CID 170665494) has the molecular formula C20H18Br2F2N4 and a molecular weight of 512.20 g/mol. Its IUPAC name is 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-1-methylpiperidine
PubChem CID170665494
Molecular FormulaC20H18Br2F2N4
Molecular Weight512.20 g/mol
Exact Mass509.99
IUPAC Name4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-1-methylpiperidine
SMILESCN1CCC(n2c(-c3ccc(Br)cc3F)nnc2-c2ccc(Br)cc2F)CC1
InChIInChI=1S/C20H18Br2F2N4/c1-27-8-6-14(7-9-27)28-19(15-4-2-12(21)10-17(15)23)25-26-20(28)16-5-3-13(22)11-18(16)24/h2-5,10-11,14H,6-9H2,1H3
InChIKeyXNVRKYSVHHXPQH-UHFFFAOYSA-N
XLogP5.68
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.20
LogP ≤ 55.68
H-Bond Donors ≤ 50
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]-1-methylpiperidine?
The IUPAC name of 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-1-methylpiperidine (CID 170665494) is 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-1-methylpiperidine.
What is the SMILES notation for 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-1-methylpiperidine?
The canonical SMILES for 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-1-methylpiperidine is CN1CCC(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]-1-methylpiperidine?
The InChIKey is XNVRKYSVHHXPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2F2N4/c1-27-8-6-14(7-9-27)28-19(15-4-2-12(21)10-17(15)23)25-26-20(28)16-5-3-13(22)11-18(16)24/h2-5,10-11,14H,6-9H2,1H3.
What are the key properties of 4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-1-methylpiperidine?
4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-1-methylpiperidine has a molecular weight of 512.20 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 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]-1-methylpiperidine is sourced from PubChem (CID 170665494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).