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

C16H19BrF2N2O — CID 155353386

IUPAC(5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)c1ccc(CN2CCC([C@H]3CC(Br)=NO3)CC2)cc1
InChIInChI=1S/C16H19BrF2N2O/c17-15-9-14(22-20-15)12-5-7-21(8-6-12)10-11-1-3-13(4-2-11)16(18)19/h1-4,12,14,16H,5-10H2/t14-/m1/s1
InChIKeyFZVQNIJPADBCFT-CQSZACIVSA-N
MW373.24 g/mol
LogP4.33
Rot. Bonds4

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

(5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 155353386) has the molecular formula C16H19BrF2N2O and a molecular weight of 373.24 g/mol. Its IUPAC name is (5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
PubChem CID155353386
Molecular FormulaC16H19BrF2N2O
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name(5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)c1ccc(CN2CCC([C@H]3CC(Br)=NO3)CC2)cc1
InChIInChI=1S/C16H19BrF2N2O/c17-15-9-14(22-20-15)12-5-7-21(8-6-12)10-11-1-3-13(4-2-11)16(18)19/h1-4,12,14,16H,5-10H2/t14-/m1/s1
InChIKeyFZVQNIJPADBCFT-CQSZACIVSA-N
XLogP4.33
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (CID 155353386) is (5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is FC(F)c1ccc(CN2CCC([C@H]3CC(Br)=NO3)CC2)cc1.
What is the InChIKey of (5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is FZVQNIJPADBCFT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19BrF2N2O/c17-15-9-14(22-20-15)12-5-7-21(8-6-12)10-11-1-3-13(4-2-11)16(18)19/h1-4,12,14,16H,5-10H2/t14-/m1/s1.
What are the key properties of (5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
(5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 373.24 g/mol, XLogP of 4.33, 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-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155353386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).