[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C17H15BrF3N3O2 — CID 122161002

IUPAC[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1
InChIInChI=1S/C17H15BrF3N3O2/c18-13-8-22-16(23-9-13)26-14-2-1-7-24(10-14)15(25)11-3-5-12(6-4-11)17(19,20)21/h3-6,8-9,14H,1-2,7,10H2
InChIKeyXWMPODJMIPAXOP-UHFFFAOYSA-N
MW430.22 g/mol
LogP3.94
Rot. Bonds3

About [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 122161002) has the molecular formula C17H15BrF3N3O2 and a molecular weight of 430.22 g/mol. Its IUPAC name is [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID122161002
Molecular FormulaC17H15BrF3N3O2
Molecular Weight430.22 g/mol
Exact Mass429.03
IUPAC Name[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1
InChIInChI=1S/C17H15BrF3N3O2/c18-13-8-22-16(23-9-13)26-14-2-1-7-24(10-14)15(25)11-3-5-12(6-4-11)17(19,20)21/h3-6,8-9,14H,1-2,7,10H2
InChIKeyXWMPODJMIPAXOP-UHFFFAOYSA-N
XLogP3.94
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.22
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(furan-3-yl)methanone
CID 122258964
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-pyridin-3-ylmethanone
CID 122258916
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methylphenyl)methanone
CID 122258311
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 122256222
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 122259305
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 122258823
[4-(3-hydroxyoxetan-3-yl)phenyl]-[3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 164533378
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 119100780
1-[4-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]phenyl]ethanone
CID 122268269
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 122243582
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 134503624

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 122161002) is [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1.
What is the InChIKey of [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is XWMPODJMIPAXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3N3O2/c18-13-8-22-16(23-9-13)26-14-2-1-7-24(10-14)15(25)11-3-5-12(6-4-11)17(19,20)21/h3-6,8-9,14H,1-2,7,10H2.
What are the key properties of [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 430.22 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 122161002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).