6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one

C25H23F4N3O2 — CID 91464100

IUPAC6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)C(=O)O1
InChIInChI=1S/C25H23F4N3O2/c1-3-13-24(19-6-8-20(26)9-7-19)14-16-31(23(33)34-24)17(2)18-4-10-21(11-5-18)32-15-12-22(30-32)25(27,28)29/h3-12,15,17H,1,13-14,16H2,2H3
InChIKeyAYJUPGUNWJCYTA-UHFFFAOYSA-N
MW473.47 g/mol
LogP6.41
Rot. Bonds6

About 6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one

6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 91464100) has the molecular formula C25H23F4N3O2 and a molecular weight of 473.47 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID91464100
Molecular FormulaC25H23F4N3O2
Molecular Weight473.47 g/mol
Exact Mass473.17
IUPAC Name6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)C(=O)O1
InChIInChI=1S/C25H23F4N3O2/c1-3-13-24(19-6-8-20(26)9-7-19)14-16-31(23(33)34-24)17(2)18-4-10-21(11-5-18)32-15-12-22(30-32)25(27,28)29/h3-12,15,17H,1,13-14,16H2,2H3
InChIKeyAYJUPGUNWJCYTA-UHFFFAOYSA-N
XLogP6.41
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.47
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one (CID 91464100) is 6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)C(=O)O1.
What is the InChIKey of 6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is AYJUPGUNWJCYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O2/c1-3-13-24(19-6-8-20(26)9-7-19)14-16-31(23(33)34-24)17(2)18-4-10-21(11-5-18)32-15-12-22(30-32)25(27,28)29/h3-12,15,17H,1,13-14,16H2,2H3.
What are the key properties of 6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 473.47 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-6-prop-2-enyl-3-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 91464100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).