2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C19H19BrF3N3O2 — CID 118053637

IUPAC2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(Br)ccc1CO)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C19H19BrF3N3O2/c20-15-4-3-13(12-27)14(10-15)11-17(28)25-6-8-26(9-7-25)18-16(19(21,22)23)2-1-5-24-18/h1-5,10,27H,6-9,11-12H2
InChIKeyAUBULZURUFNOIT-UHFFFAOYSA-N
MW458.28 g/mol
LogP3.25
Rot. Bonds4

About 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 118053637) has the molecular formula C19H19BrF3N3O2 and a molecular weight of 458.28 g/mol. Its IUPAC name is 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID118053637
Molecular FormulaC19H19BrF3N3O2
Molecular Weight458.28 g/mol
Exact Mass457.06
IUPAC Name2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(Br)ccc1CO)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C19H19BrF3N3O2/c20-15-4-3-13(12-27)14(10-15)11-17(28)25-6-8-26(9-7-25)18-16(19(21,22)23)2-1-5-24-18/h1-5,10,27H,6-9,11-12H2
InChIKeyAUBULZURUFNOIT-UHFFFAOYSA-N
XLogP3.25
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 118053637) is 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is O=C(Cc1cc(Br)ccc1CO)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is AUBULZURUFNOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF3N3O2/c20-15-4-3-13(12-27)14(10-15)11-17(28)25-6-8-26(9-7-25)18-16(19(21,22)23)2-1-5-24-18/h1-5,10,27H,6-9,11-12H2.
What are the key properties of 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 458.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(hydroxymethyl)phenyl]-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118053637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).