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

C17H18BrF5N2O — CID 155344203

IUPAC(5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)C(F)(F)c1ccc(CN2CCC([C@H]3CC(Br)=NO3)CC2)cc1
InChIInChI=1S/C17H18BrF5N2O/c18-15-9-14(26-24-15)12-5-7-25(8-6-12)10-11-1-3-13(4-2-11)16(19,20)17(21,22)23/h1-4,12,14H,5-10H2/t14-/m1/s1
InChIKeyGXGNQNOBBGDUMO-CQSZACIVSA-N
MW441.24 g/mol
LogP5.05
Rot. Bonds4

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

(5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 155344203) has the molecular formula C17H18BrF5N2O and a molecular weight of 441.24 g/mol. Its IUPAC name is (5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
PubChem CID155344203
Molecular FormulaC17H18BrF5N2O
Molecular Weight441.24 g/mol
Exact Mass440.05
IUPAC Name(5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)C(F)(F)c1ccc(CN2CCC([C@H]3CC(Br)=NO3)CC2)cc1
InChIInChI=1S/C17H18BrF5N2O/c18-15-9-14(26-24-15)12-5-7-25(8-6-12)10-11-1-3-13(4-2-11)16(19,20)17(21,22)23/h1-4,12,14H,5-10H2/t14-/m1/s1
InChIKeyGXGNQNOBBGDUMO-CQSZACIVSA-N
XLogP5.05
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.24
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (CID 155344203) is (5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is FC(F)(F)C(F)(F)c1ccc(CN2CCC([C@H]3CC(Br)=NO3)CC2)cc1.
What is the InChIKey of (5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is GXGNQNOBBGDUMO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18BrF5N2O/c18-15-9-14(26-24-15)12-5-7-25(8-6-12)10-11-1-3-13(4-2-11)16(19,20)17(21,22)23/h1-4,12,14H,5-10H2/t14-/m1/s1.
What are the key properties of (5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
(5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 441.24 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-bromo-5-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).