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

C20H17F4N3O3 — CID 178027672

IUPAC2-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
SMILESC=C(F)C(=O)N1CC2(CC(C(=NOc3ccc(C(F)(F)F)cc3)c3ncco3)C2)C1
InChIInChI=1S/C20H17F4N3O3/c1-12(21)18(28)27-10-19(11-27)8-13(9-19)16(17-25-6-7-29-17)26-30-15-4-2-14(3-5-15)20(22,23)24/h2-7,13H,1,8-11H2
InChIKeyCYVSDHMNWUHNPN-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.20
Rot. Bonds5

About 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

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 (PubChem CID 178027672) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID178027672
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name2-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
SMILESC=C(F)C(=O)N1CC2(CC(C(=NOc3ccc(C(F)(F)F)cc3)c3ncco3)C2)C1
InChIInChI=1S/C20H17F4N3O3/c1-12(21)18(28)27-10-19(11-27)8-13(9-19)16(17-25-6-7-29-17)26-30-15-4-2-14(3-5-15)20(22,23)24/h2-7,13H,1,8-11H2
InChIKeyCYVSDHMNWUHNPN-UHFFFAOYSA-N
XLogP4.20
TPSA67.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(F)C(=O)N1CC2(CC(C(=NOc3ccc(C(F)(F)F)cc3)c3ncco3)C2)C1.
What is the InChIKey of 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?
The InChIKey is CYVSDHMNWUHNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c1-12(21)18(28)27-10-19(11-27)8-13(9-19)16(17-25-6-7-29-17)26-30-15-4-2-14(3-5-15)20(22,23)24/h2-7,13H,1,8-11H2.
What are the key properties of 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?
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 has a molecular weight of 423.37 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178027672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).