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

C17H20BrF3N2O2 — CID 155353420

IUPAC(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol
SMILESOC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C17H20BrF3N2O2/c18-16-9-15(25-22-16)12-5-7-23(8-6-12)14(10-24)11-1-3-13(4-2-11)17(19,20)21/h1-4,12,14-15,24H,5-10H2/t14-,15-/m1/s1
InChIKeyZTMWNAYPFSVNQL-HUUCEWRRSA-N
MW421.26 g/mol
LogP3.95
Rot. Bonds4

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

(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 155353420) has the molecular formula C17H20BrF3N2O2 and a molecular weight of 421.26 g/mol. Its IUPAC name is (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID155353420
Molecular FormulaC17H20BrF3N2O2
Molecular Weight421.26 g/mol
Exact Mass420.07
IUPAC Name(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol
SMILESOC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C17H20BrF3N2O2/c18-16-9-15(25-22-16)12-5-7-23(8-6-12)14(10-24)11-1-3-13(4-2-11)17(19,20)21/h1-4,12,14-15,24H,5-10H2/t14-,15-/m1/s1
InChIKeyZTMWNAYPFSVNQL-HUUCEWRRSA-N
XLogP3.95
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(5S)-3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344238
(5S)-3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344425
(5R)-3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344448
(5R)-3-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344463
(5R)-3-bromo-5-[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155353386
(5R)-3-bromo-5-[1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155732818
Tead-IN-2
CID 155353415
(5S)-3-bromo-5-[1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155732745
(5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344236
3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344303
3-Bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol (CID 155353420) is (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol is OC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1.
What is the InChIKey of (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is ZTMWNAYPFSVNQL-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H20BrF3N2O2/c18-16-9-15(25-22-16)12-5-7-23(8-6-12)14(10-24)11-1-3-13(4-2-11)17(19,20)21/h1-4,12,14-15,24H,5-10H2/t14-,15-/m1/s1.
What are the key properties of (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol?
(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 421.26 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 155353420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).