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

C18H20BrF3N2O3 — CID 155344527

IUPACmethyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C18H20BrF3N2O3/c1-26-17(25)16(12-2-4-13(5-3-12)18(20,21)22)24-8-6-11(7-9-24)14-10-15(19)23-27-14/h2-5,11,14,16H,6-10H2,1H3/t14-,16?/m1/s1
InChIKeyCNNRCYLIMYWPFA-IURRXHLWSA-N
MW449.27 g/mol
LogP4.13
Rot. Bonds4

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

methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 155344527) has the molecular formula C18H20BrF3N2O3 and a molecular weight of 449.27 g/mol. Its IUPAC name is methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID155344527
Molecular FormulaC18H20BrF3N2O3
Molecular Weight449.27 g/mol
Exact Mass448.06
IUPAC Namemethyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C18H20BrF3N2O3/c1-26-17(25)16(12-2-4-13(5-3-12)18(20,21)22)24-8-6-11(7-9-24)14-10-15(19)23-27-14/h2-5,11,14,16H,6-10H2,1H3/t14-,16?/m1/s1
InChIKeyCNNRCYLIMYWPFA-IURRXHLWSA-N
XLogP4.13
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.27
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate (CID 155344527) is methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)C(c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1.
What is the InChIKey of methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is CNNRCYLIMYWPFA-IURRXHLWSA-N. The full InChI is InChI=1S/C18H20BrF3N2O3/c1-26-17(25)16(12-2-4-13(5-3-12)18(20,21)22)24-8-6-11(7-9-24)14-10-15(19)23-27-14/h2-5,11,14,16H,6-10H2,1H3/t14-,16?/m1/s1.
What are the key properties of methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 449.27 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 155344527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).