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

C18H21BrF3N3O2 — CID 166177669

IUPAC2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCNC(=O)C(c1ccc(C(F)(F)F)cc1)N1CCC([C@@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C18H21BrF3N3O2/c1-23-17(26)16(12-2-4-13(5-3-12)18(20,21)22)25-8-6-11(7-9-25)14-10-15(19)24-27-14/h2-5,11,14,16H,6-10H2,1H3,(H,23,26)/t14-,16?/m0/s1
InChIKeyDGNSVMCWBSQEKC-LBAUFKAWSA-N
MW448.28 g/mol
LogP3.70
Rot. Bonds4

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

2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166177669) has the molecular formula C18H21BrF3N3O2 and a molecular weight of 448.28 g/mol. Its IUPAC name is 2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID166177669
Molecular FormulaC18H21BrF3N3O2
Molecular Weight448.28 g/mol
Exact Mass447.08
IUPAC Name2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCNC(=O)C(c1ccc(C(F)(F)F)cc1)N1CCC([C@@H]2CC(Br)=NO2)CC1
InChIInChI=1S/C18H21BrF3N3O2/c1-23-17(26)16(12-2-4-13(5-3-12)18(20,21)22)25-8-6-11(7-9-25)14-10-15(19)24-27-14/h2-5,11,14,16H,6-10H2,1H3,(H,23,26)/t14-,16?/m0/s1
InChIKeyDGNSVMCWBSQEKC-LBAUFKAWSA-N
XLogP3.70
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 53.70
H-Bond Donors ≤ 51
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
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
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
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,N-dimethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 166177670
2-[[1-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 89014124
(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155344414
(2S)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155344474
(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
(2R)-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 155353433
(2R)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155353446
(2R)-2-[4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 155353450

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 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) is 2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide is CNC(=O)C(c1ccc(C(F)(F)F)cc1)N1CCC([C@@H]2CC(Br)=NO2)CC1.
What is the InChIKey of 2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DGNSVMCWBSQEKC-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H21BrF3N3O2/c1-23-17(26)16(12-2-4-13(5-3-12)18(20,21)22)25-8-6-11(7-9-25)14-10-15(19)24-27-14/h2-5,11,14,16H,6-10H2,1H3,(H,23,26)/t14-,16?/m0/s1.
What are the key properties of 2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide?
2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 448.28 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166177669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).