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 155353605

IUPAC2-[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(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-LDCVWXEPSA-N
MW462.31 g/mol
LogP4.04
Rot. Bonds4

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

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 155353605) has the molecular formula C19H23BrF3N3O2 and a molecular weight of 462.31 g/mol. Its IUPAC name is 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 Name2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID155353605
Molecular FormulaC19H23BrF3N3O2
Molecular Weight462.31 g/mol
Exact Mass461.09
IUPAC Name2-[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(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-LDCVWXEPSA-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

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Related Compounds

2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155344217
(5S)-3-bromo-5-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344238
2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155344374
(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-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155732818
2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 166177668
2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 166177669
2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 166177670
(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 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 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 155353605) is 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 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 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(c1ccc(C(F)(F)F)cc1)N1CCC([C@H]2CC(Br)=NO2)CC1.
What is the InChIKey of 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-LDCVWXEPSA-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 2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide?
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 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 155353605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).