(4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C23H20F5N3O2 — CID 90372887

IUPAC(4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(C#Cc3ccc(OC4CCC4)cn3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C23H20F5N3O2/c24-13-22(11-20(23(26,27)28)33-21(29)31-22)18-10-14(5-9-19(18)25)4-6-15-7-8-17(12-30-15)32-16-2-1-3-16/h5,7-10,12,16,20H,1-3,11,13H2,(H2,29,31)/t20-,22+/m0/s1
InChIKeyDIQWQJDTQHYMGZ-RBBKRZOGSA-N
MW465.42 g/mol
LogP4.38
Rot. Bonds4

About (4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90372887) has the molecular formula C23H20F5N3O2 and a molecular weight of 465.42 g/mol. Its IUPAC name is (4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90372887
Molecular FormulaC23H20F5N3O2
Molecular Weight465.42 g/mol
Exact Mass465.15
IUPAC Name(4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(C#Cc3ccc(OC4CCC4)cn3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C23H20F5N3O2/c24-13-22(11-20(23(26,27)28)33-21(29)31-22)18-10-14(5-9-19(18)25)4-6-15-7-8-17(12-30-15)32-16-2-1-3-16/h5,7-10,12,16,20H,1-3,11,13H2,(H2,29,31)/t20-,22+/m0/s1
InChIKeyDIQWQJDTQHYMGZ-RBBKRZOGSA-N
XLogP4.38
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90372887) is (4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(C#Cc3ccc(OC4CCC4)cn3)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is DIQWQJDTQHYMGZ-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H20F5N3O2/c24-13-22(11-20(23(26,27)28)33-21(29)31-22)18-10-14(5-9-19(18)25)4-6-15-7-8-17(12-30-15)32-16-2-1-3-16/h5,7-10,12,16,20H,1-3,11,13H2,(H2,29,31)/t20-,22+/m0/s1.
What are the key properties of (4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 465.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90372887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).