3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile

C20H16F5N3O — CID 86279615

IUPAC3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile
SMILESCc1cc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)cc1-c1cccc(C#N)c1F
InChIInChI=1S/C20H16F5N3O/c1-10-6-15(21)14(7-13(10)12-5-3-4-11(9-26)17(12)22)19(2)8-16(20(23,24)25)29-18(27)28-19/h3-7,16H,8H2,1-2H3,(H2,27,28)/t16-,19-/m0/s1
InChIKeyOMTFOZHJCCCDSD-LPHOPBHVSA-N
MW409.36 g/mol
LogP4.69
Rot. Bonds2

About 3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile

3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile (PubChem CID 86279615) has the molecular formula C20H16F5N3O and a molecular weight of 409.36 g/mol. Its IUPAC name is 3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile
PubChem CID86279615
Molecular FormulaC20H16F5N3O
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile
SMILESCc1cc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)cc1-c1cccc(C#N)c1F
InChIInChI=1S/C20H16F5N3O/c1-10-6-15(21)14(7-13(10)12-5-3-4-11(9-26)17(12)22)19(2)8-16(20(23,24)25)29-18(27)28-19/h3-7,16H,8H2,1-2H3,(H2,27,28)/t16-,19-/m0/s1
InChIKeyOMTFOZHJCCCDSD-LPHOPBHVSA-N
XLogP4.69
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile (CID 86279615) is 3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile is Cc1cc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)cc1-c1cccc(C#N)c1F.
What is the InChIKey of 3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile?
The InChIKey is OMTFOZHJCCCDSD-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H16F5N3O/c1-10-6-15(21)14(7-13(10)12-5-3-4-11(9-26)17(12)22)19(2)8-16(20(23,24)25)29-18(27)28-19/h3-7,16H,8H2,1-2H3,(H2,27,28)/t16-,19-/m0/s1.
What are the key properties of 3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile?
3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile has a molecular weight of 409.36 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-2-methylphenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 86279615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).