4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one

C14H17BrF3N3O2 — CID 122267520

IUPAC4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one
SMILESO=C(CCCBr)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H17BrF3N3O2/c15-6-1-4-12(22)21-8-2-3-10(9-21)23-13-19-7-5-11(20-13)14(16,17)18/h5,7,10H,1-4,6,8-9H2
InChIKeyTVYLFTCJNTXMPS-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.04
Rot. Bonds5

About 4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one

4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one (PubChem CID 122267520) has the molecular formula C14H17BrF3N3O2 and a molecular weight of 396.21 g/mol. Its IUPAC name is 4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one
PubChem CID122267520
Molecular FormulaC14H17BrF3N3O2
Molecular Weight396.21 g/mol
Exact Mass395.05
IUPAC Name4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one
SMILESO=C(CCCBr)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H17BrF3N3O2/c15-6-1-4-12(22)21-8-2-3-10(9-21)23-13-19-7-5-11(20-13)14(16,17)18/h5,7,10H,1-4,6,8-9H2
InChIKeyTVYLFTCJNTXMPS-UHFFFAOYSA-N
XLogP3.04
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopentyl-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
CID 122267406
3-phenyl-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
CID 122267498
2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione
CID 122267578
2-[2-oxo-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethyl]isoindole-1,3-dione
CID 122267536
2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267596
N-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxamide
CID 122267743
2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267688
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267354
N-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxamide
CID 122267729
N-(3,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxamide
CID 122267746
1H-imidazol-5-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267691
(5-hydroxy-3-pyridinyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267692

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one?
The IUPAC name of 4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one (CID 122267520) is 4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one?
The canonical SMILES for 4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one is O=C(CCCBr)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one?
The InChIKey is TVYLFTCJNTXMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N3O2/c15-6-1-4-12(22)21-8-2-3-10(9-21)23-13-19-7-5-11(20-13)14(16,17)18/h5,7,10H,1-4,6,8-9H2.
What are the key properties of 4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one?
4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one has a molecular weight of 396.21 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one is sourced from PubChem (CID 122267520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).