(5R)-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

C32H36Br2F6N4O2S2 — CID 167532785

IUPAC(5R)-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
SMILESFC(F)(F)Sc1ccc(CN2CCC([C@@H]3CC(Br)=NO3)CC2)cc1.FC(F)(F)Sc1ccc(CN2CCC([C@H]3CC(Br)=NO3)CC2)cc1
InChIInChI=1S/2C16H18BrF3N2OS/c2*17-15-9-14(23-21-15)12-5-7-22(8-6-12)10-11-1-3-13(4-2-11)24-16(18,19)20/h2*1-4,12,14H,5-10H2/t2*14-/m10/s1
InChIKeyAEUGHNOVDNRTMD-IKFJUQJOSA-N
MW846.60 g/mol
LogP10.02
Rot. Bonds8

About (5R)-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

(5R)-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 167532785) has the molecular formula C32H36Br2F6N4O2S2 and a molecular weight of 846.60 g/mol. Its IUPAC name is (5R)-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.

Molecular Properties

Compound Name(5R)-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 CID167532785
Molecular FormulaC32H36Br2F6N4O2S2
Molecular Weight846.60 g/mol
Exact Mass844.06
IUPAC Name(5R)-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
SMILESFC(F)(F)Sc1ccc(CN2CCC([C@@H]3CC(Br)=NO3)CC2)cc1.FC(F)(F)Sc1ccc(CN2CCC([C@H]3CC(Br)=NO3)CC2)cc1
InChIInChI=1S/2C16H18BrF3N2OS/c2*17-15-9-14(23-21-15)12-5-7-22(8-6-12)10-11-1-3-13(4-2-11)24-16(18,19)20/h2*1-4,12,14H,5-10H2/t2*14-/m10/s1
InChIKeyAEUGHNOVDNRTMD-IKFJUQJOSA-N
XLogP10.02
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.60
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-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?
The IUPAC name of (5R)-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 (CID 167532785) is (5R)-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.
What is the SMILES notation for (5R)-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?
The canonical SMILES for (5R)-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 is FC(F)(F)Sc1ccc(CN2CCC([C@@H]3CC(Br)=NO3)CC2)cc1.FC(F)(F)Sc1ccc(CN2CCC([C@H]3CC(Br)=NO3)CC2)cc1.
What is the InChIKey of (5R)-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?
The InChIKey is AEUGHNOVDNRTMD-IKFJUQJOSA-N. The full InChI is InChI=1S/2C16H18BrF3N2OS/c2*17-15-9-14(23-21-15)12-5-7-22(8-6-12)10-11-1-3-13(4-2-11)24-16(18,19)20/h2*1-4,12,14H,5-10H2/t2*14-/m10/s1.
What are the key properties of (5R)-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?
(5R)-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 846.60 g/mol, XLogP of 10.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-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 is sourced from PubChem (CID 167532785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).