1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene

C34H33Br2F7N4O2 — CID 158018417

IUPAC1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1OC1CCN(c2ccc(Br)cn2)CC1.Fc1ccccc1C(F)(F)F.OC1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C17H16BrF3N2O.C10H13BrN2O.C7H4F4/c18-12-5-6-16(22-11-12)23-9-7-13(8-10-23)24-15-4-2-1-3-14(15)17(19,20)21;11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13;8-6-4-2-1-3-5(6)7(9,10)11/h1-6,11,13H,7-10H2;1-2,7,9,14H,3-6H2;1-4H
InChIKeyFFTMFLYIJJURMJ-UHFFFAOYSA-N
MW822.46 g/mol
LogP9.56
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene

1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene (PubChem CID 158018417) has the molecular formula C34H33Br2F7N4O2 and a molecular weight of 822.46 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene
PubChem CID158018417
Molecular FormulaC34H33Br2F7N4O2
Molecular Weight822.46 g/mol
Exact Mass820.09
IUPAC Name1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1OC1CCN(c2ccc(Br)cn2)CC1.Fc1ccccc1C(F)(F)F.OC1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C17H16BrF3N2O.C10H13BrN2O.C7H4F4/c18-12-5-6-16(22-11-12)23-9-7-13(8-10-23)24-15-4-2-1-3-14(15)17(19,20)21;11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13;8-6-4-2-1-3-5(6)7(9,10)11/h1-6,11,13H,7-10H2;1-2,7,9,14H,3-6H2;1-4H
InChIKeyFFTMFLYIJJURMJ-UHFFFAOYSA-N
XLogP9.56
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.46
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene with MolForge

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Related Compounds

3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one
CID 71120857
1-(5-bromo-2-pyridinyl)piperidin-4-ol;[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-trimethylsilane
CID 67871907
3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]phenol
CID 71083472
5-(1H-pyrazol-4-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine
CID 141215372
3-[6-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one
CID 143639052
2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxyethanamine
CID 82692276
5-bromo-2-(4-ethoxypiperidin-1-yl)pyridine
CID 61374151
2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]imidazo[1,2-a]pyridin-6-ol
CID 143394657
2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole
CID 91253125
1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol
CID 110910733
2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-6-methylpyrazine
CID 171700909
(2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid
CID 151166475

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene (CID 158018417) is 1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene is FC(F)(F)c1ccccc1OC1CCN(c2ccc(Br)cn2)CC1.Fc1ccccc1C(F)(F)F.OC1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is FFTMFLYIJJURMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N2O.C10H13BrN2O.C7H4F4/c18-12-5-6-16(22-11-12)23-9-7-13(8-10-23)24-15-4-2-1-3-14(15)17(19,20)21;11-8-1-2-10(12-7-8)13-5-3-9(14)4-6-13;8-6-4-2-1-3-5(6)7(9,10)11/h1-6,11,13H,7-10H2;1-2,7,9,14H,3-6H2;1-4H.
What are the key properties of 1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene?
1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 822.46 g/mol, XLogP of 9.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)piperidin-4-ol;5-bromo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridine;1-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 158018417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).