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

C16H18BrF3N2OS — CID 155344513

IUPAC(5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Sc1ccc(CN2CCC([C@@H]3CC(Br)=NO3)CC2)cc1
InChIInChI=1S/C16H18BrF3N2OS/c17-15-9-14(23-21-15)12-5-7-22(8-6-12)10-11-1-3-13(4-2-11)24-16(18,19)20/h1-4,12,14H,5-10H2/t14-/m0/s1
InChIKeyMBNRPGFGIGLZIY-AWEZNQCLSA-N
MW423.30 g/mol
LogP5.01
Rot. Bonds4

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

(5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 155344513) has the molecular formula C16H18BrF3N2OS and a molecular weight of 423.30 g/mol. Its IUPAC name is (5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
PubChem CID155344513
Molecular FormulaC16H18BrF3N2OS
Molecular Weight423.30 g/mol
Exact Mass422.03
IUPAC Name(5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Sc1ccc(CN2CCC([C@@H]3CC(Br)=NO3)CC2)cc1
InChIInChI=1S/C16H18BrF3N2OS/c17-15-9-14(23-21-15)12-5-7-22(8-6-12)10-11-1-3-13(4-2-11)24-16(18,19)20/h1-4,12,14H,5-10H2/t14-/m0/s1
InChIKeyMBNRPGFGIGLZIY-AWEZNQCLSA-N
XLogP5.01
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.30
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (CID 155344513) is (5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is FC(F)(F)Sc1ccc(CN2CCC([C@@H]3CC(Br)=NO3)CC2)cc1.
What is the InChIKey of (5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is MBNRPGFGIGLZIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18BrF3N2OS/c17-15-9-14(23-21-15)12-5-7-22(8-6-12)10-11-1-3-13(4-2-11)24-16(18,19)20/h1-4,12,14H,5-10H2/t14-/m0/s1.
What are the key properties of (5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
(5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 423.30 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-bromo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).