1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one

C17H14F3N3O3 — CID 178027659

IUPAC1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C(=NOc2ccc(C(F)(F)F)cc2)c2ncco2)C1
InChIInChI=1S/C17H14F3N3O3/c1-2-14(24)23-9-11(10-23)15(16-21-7-8-25-16)22-26-13-5-3-12(4-6-13)17(18,19)20/h2-8,11H,1,9-10H2
InChIKeyRKCDTLWGLIYURO-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.12
Rot. Bonds5

About 1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 178027659) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID178027659
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C(=NOc2ccc(C(F)(F)F)cc2)c2ncco2)C1
InChIInChI=1S/C17H14F3N3O3/c1-2-14(24)23-9-11(10-23)15(16-21-7-8-25-16)22-26-13-5-3-12(4-6-13)17(18,19)20/h2-8,11H,1,9-10H2
InChIKeyRKCDTLWGLIYURO-UHFFFAOYSA-N
XLogP3.12
TPSA67.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-[6-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 178027672
2-fluoro-1-[3-[C-(6-methoxypyrazin-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one
CID 178027650
2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171093114
1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100935
1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100859
N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
CID 172888572
1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100977
1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidin-1-yl]prop-2-en-1-one
CID 171093201
1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 174214676
1-[3-[difluoro-[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one;5-fluoropyrimidin-2-amine
CID 171536996
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153

Frequently Asked Questions

What is the IUPAC name of 1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one (CID 178027659) is 1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C(=NOc2ccc(C(F)(F)F)cc2)c2ncco2)C1.
What is the InChIKey of 1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is RKCDTLWGLIYURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-2-14(24)23-9-11(10-23)15(16-21-7-8-25-16)22-26-13-5-3-12(4-6-13)17(18,19)20/h2-8,11H,1,9-10H2.
What are the key properties of 1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 365.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178027659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).