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

C17H13BrF5N3O2 — CID 90372839

IUPAC(4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Oc3cc(Br)ccn3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C17H13BrF5N3O2/c18-9-3-4-25-14(5-9)27-10-1-2-12(20)11(6-10)16(8-19)7-13(17(21,22)23)28-15(24)26-16/h1-6,13H,7-8H2,(H2,24,26)/t13-,16+/m0/s1
InChIKeyBLTKBPLCDMBXIL-XJKSGUPXSA-N
MW466.20 g/mol
LogP4.61
Rot. Bonds4

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

(4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90372839) has the molecular formula C17H13BrF5N3O2 and a molecular weight of 466.20 g/mol. Its IUPAC name is (4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90372839
Molecular FormulaC17H13BrF5N3O2
Molecular Weight466.20 g/mol
Exact Mass465.01
IUPAC Name(4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Oc3cc(Br)ccn3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C17H13BrF5N3O2/c18-9-3-4-25-14(5-9)27-10-1-2-12(20)11(6-10)16(8-19)7-13(17(21,22)23)28-15(24)26-16/h1-6,13H,7-8H2,(H2,24,26)/t13-,16+/m0/s1
InChIKeyBLTKBPLCDMBXIL-XJKSGUPXSA-N
XLogP4.61
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.20
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90372839) is (4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(Oc3cc(Br)ccn3)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is BLTKBPLCDMBXIL-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H13BrF5N3O2/c18-9-3-4-25-14(5-9)27-10-1-2-12(20)11(6-10)16(8-19)7-13(17(21,22)23)28-15(24)26-16/h1-6,13H,7-8H2,(H2,24,26)/t13-,16+/m0/s1.
What are the key properties of (4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[5-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 466.20 g/mol, XLogP of 4.61, 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-[(4-bromo-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90372839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).