1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

C14H17BrF3N3O2 — CID 138988271

IUPAC1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC(COc2ncc(Br)cn2)C1
InChIInChI=1S/C14H17BrF3N3O2/c15-11-6-19-13(20-7-11)23-9-10-2-1-5-21(8-10)12(22)3-4-14(16,17)18/h6-7,10H,1-5,8-9H2
InChIKeyVQGULAUHKVQVMW-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.20
Rot. Bonds5

About 1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 138988271) has the molecular formula C14H17BrF3N3O2 and a molecular weight of 396.21 g/mol. Its IUPAC name is 1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID138988271
Molecular FormulaC14H17BrF3N3O2
Molecular Weight396.21 g/mol
Exact Mass395.05
IUPAC Name1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC(COc2ncc(Br)cn2)C1
InChIInChI=1S/C14H17BrF3N3O2/c15-11-6-19-13(20-7-11)23-9-10-2-1-5-21(8-10)12(22)3-4-14(16,17)18/h6-7,10H,1-5,8-9H2
InChIKeyVQGULAUHKVQVMW-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Related Compounds

1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 118037768
4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one
CID 95129018
1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 70778833
tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86334008
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
(3S)-N-(5-bromo-2-pyridinyl)-1-(3-cyclopentylpropanoyl)piperidine-3-carboxamide
CID 94134844
4,4,4-trifluoro-1-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 72908257
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
2-chloro-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 162679473
1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 139022949
1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 96579568
1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone
CID 71629025

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 138988271) is 1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CCCC(COc2ncc(Br)cn2)C1.
What is the InChIKey of 1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is VQGULAUHKVQVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N3O2/c15-11-6-19-13(20-7-11)23-9-10-2-1-5-21(8-10)12(22)3-4-14(16,17)18/h6-7,10H,1-5,8-9H2.
What are the key properties of 1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 396.21 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 138988271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).