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

C17H20BrF3N2O — CID 155344236

IUPAC(5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C17H20BrF3N2O/c1-11(12-2-4-14(5-3-12)17(19,20)21)23-8-6-13(7-9-23)15-10-16(18)22-24-15/h2-5,11,13,15H,6-10H2,1H3/t11-,15+/m1/s1
InChIKeyAIGGUXGOTVJIBW-ABAIWWIYSA-N
MW405.26 g/mol
LogP4.98
Rot. Bonds3

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

(5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 155344236) has the molecular formula C17H20BrF3N2O and a molecular weight of 405.26 g/mol. Its IUPAC name is (5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
PubChem CID155344236
Molecular FormulaC17H20BrF3N2O
Molecular Weight405.26 g/mol
Exact Mass404.07
IUPAC Name(5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
SMILESC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C17H20BrF3N2O/c1-11(12-2-4-14(5-3-12)17(19,20)21)23-8-6-13(7-9-23)15-10-16(18)22-24-15/h2-5,11,13,15H,6-10H2,1H3/t11-,15+/m1/s1
InChIKeyAIGGUXGOTVJIBW-ABAIWWIYSA-N
XLogP4.98
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole (CID 155344236) is (5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is C[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@@H]2CC(Br)=NO2)CC1.
What is the InChIKey of (5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is AIGGUXGOTVJIBW-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H20BrF3N2O/c1-11(12-2-4-14(5-3-12)17(19,20)21)23-8-6-13(7-9-23)15-10-16(18)22-24-15/h2-5,11,13,15H,6-10H2,1H3/t11-,15+/m1/s1.
What are the key properties of (5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole?
(5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 405.26 g/mol, XLogP of 4.98, 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-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).