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

C19H23BrF3N3O2 — CID 155353427

IUPAC(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCN(C)C(=O)[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C19H23BrF3N3O2/c1-25(2)18(27)17(13-3-5-14(6-4-13)19(21,22)23)26-9-7-12(8-10-26)15-11-16(20)24-28-15/h3-6,12,15,17H,7-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyKXNZUXHREPFJLZ-WBVHZDCISA-N
MW462.31 g/mol
LogP4.04
Rot. Bonds4

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

(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 155353427) has the molecular formula C19H23BrF3N3O2 and a molecular weight of 462.31 g/mol. Its IUPAC name is (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID155353427
Molecular FormulaC19H23BrF3N3O2
Molecular Weight462.31 g/mol
Exact Mass461.09
IUPAC Name(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCN(C)C(=O)[C@H](c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C19H23BrF3N3O2/c1-25(2)18(27)17(13-3-5-14(6-4-13)19(21,22)23)26-9-7-12(8-10-26)15-11-16(20)24-28-15/h3-6,12,15,17H,7-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyKXNZUXHREPFJLZ-WBVHZDCISA-N
XLogP4.04
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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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]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide (CID 155353427) is (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for (2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide is CN(C)C(=O)[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]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KXNZUXHREPFJLZ-WBVHZDCISA-N. The full InChI is InChI=1S/C19H23BrF3N3O2/c1-25(2)18(27)17(13-3-5-14(6-4-13)19(21,22)23)26-9-7-12(8-10-26)15-11-16(20)24-28-15/h3-6,12,15,17H,7-11H2,1-2H3/t15-,17+/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]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide?
(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 462.31 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 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]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 155353427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).