(E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one

C18H16F3N3O2 — CID 162582437

IUPAC(E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)c1c(-c2cccc(C(F)(F)F)c2)nc2occn12
InChIInChI=1S/C18H16F3N3O2/c1-23(2)8-4-7-14(25)16-15(22-17-24(16)9-10-26-17)12-5-3-6-13(11-12)18(19,20)21/h3-7,9-11H,8H2,1-2H3/b7-4+
InChIKeyQAKBCWAGAQMHMS-QPJJXVBHSA-N
MW363.34 g/mol
LogP3.91
Rot. Bonds5

About (E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one (PubChem CID 162582437) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one
PubChem CID162582437
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name(E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)c1c(-c2cccc(C(F)(F)F)c2)nc2occn12
InChIInChI=1S/C18H16F3N3O2/c1-23(2)8-4-7-14(25)16-15(22-17-24(16)9-10-26-17)12-5-3-6-13(11-12)18(19,20)21/h3-7,9-11H,8H2,1-2H3/b7-4+
InChIKeyQAKBCWAGAQMHMS-QPJJXVBHSA-N
XLogP3.91
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one
CID 143219736
1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]ethanone
CID 159953391
(E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one
CID 146567821
N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrazine-3-carboxamide
CID 134794732
1-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 43328598
3-(dimethylamino)-1-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-en-1-one
CID 2745740
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]benzamide
CID 166329824
(3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 70822961
N-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-3-carboxamide
CID 134791991
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 117222908
2-[3-amino-2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 134623990
8-methyl-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-amine
CID 63616784

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one (CID 162582437) is (E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)c1c(-c2cccc(C(F)(F)F)c2)nc2occn12.
What is the InChIKey of (E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one?
The InChIKey is QAKBCWAGAQMHMS-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-23(2)8-4-7-14(25)16-15(22-17-24(16)9-10-26-17)12-5-3-6-13(11-12)18(19,20)21/h3-7,9-11H,8H2,1-2H3/b7-4+.
What are the key properties of (E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one has a molecular weight of 363.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one is sourced from PubChem (CID 162582437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).