(5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole

C16H18BrF3N2O — CID 155353551

IUPAC(5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(CN2CCC([C@@H]3CC(Br)=NO3)CC2)c1
InChIInChI=1S/C16H18BrF3N2O/c17-15-9-14(23-21-15)12-4-6-22(7-5-12)10-11-2-1-3-13(8-11)16(18,19)20/h1-3,8,12,14H,4-7,9-10H2/t14-/m0/s1
InChIKeyUOQCCMDDEZOYLJ-AWEZNQCLSA-N
MW391.23 g/mol
LogP4.41
Rot. Bonds3

About (5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole

(5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 155353551) has the molecular formula C16H18BrF3N2O and a molecular weight of 391.23 g/mol. Its IUPAC name is (5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
PubChem CID155353551
Molecular FormulaC16H18BrF3N2O
Molecular Weight391.23 g/mol
Exact Mass390.06
IUPAC Name(5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(CN2CCC([C@@H]3CC(Br)=NO3)CC2)c1
InChIInChI=1S/C16H18BrF3N2O/c17-15-9-14(23-21-15)12-4-6-22(7-5-12)10-11-2-1-3-13(8-11)16(18,19)20/h1-3,8,12,14H,4-7,9-10H2/t14-/m0/s1
InChIKeyUOQCCMDDEZOYLJ-AWEZNQCLSA-N
XLogP4.41
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344513
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 80677072
4-phenoxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
CID 117068516
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine
CID 52953743
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905166
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 58870082
N'-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboximidamide
CID 77038991
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
(3S)-3-pyrrolidin-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 52878093

Frequently Asked Questions

What is the IUPAC name of (5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (CID 155353551) is (5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is FC(F)(F)c1cccc(CN2CCC([C@@H]3CC(Br)=NO3)CC2)c1.
What is the InChIKey of (5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is UOQCCMDDEZOYLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18BrF3N2O/c17-15-9-14(23-21-15)12-4-6-22(7-5-12)10-11-2-1-3-13(8-11)16(18,19)20/h1-3,8,12,14H,4-7,9-10H2/t14-/m0/s1.
What are the key properties of (5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
(5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 391.23 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155353551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).