5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile

C18H14F4N4O — CID 86279218

IUPAC5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(-c3cncc(C#N)c3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C18H14F4N4O/c1-17(6-15(18(20,21)22)27-16(24)26-17)13-5-11(2-3-14(13)19)12-4-10(7-23)8-25-9-12/h2-5,8-9,15H,6H2,1H3,(H2,24,26)/t15-,17-/m0/s1
InChIKeyJEWSRTDDARWMNO-RDJZCZTQSA-N
MW378.33 g/mol
LogP3.64
Rot. Bonds2

About 5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile

5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile (PubChem CID 86279218) has the molecular formula C18H14F4N4O and a molecular weight of 378.33 g/mol. Its IUPAC name is 5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
PubChem CID86279218
Molecular FormulaC18H14F4N4O
Molecular Weight378.33 g/mol
Exact Mass378.11
IUPAC Name5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(-c3cncc(C#N)c3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C18H14F4N4O/c1-17(6-15(18(20,21)22)27-16(24)26-17)13-5-11(2-3-14(13)19)12-4-10(7-23)8-25-9-12/h2-5,8-9,15H,6H2,1H3,(H2,24,26)/t15-,17-/m0/s1
InChIKeyJEWSRTDDARWMNO-RDJZCZTQSA-N
XLogP3.64
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile (CID 86279218) is 5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile is C[C@@]1(c2cc(-c3cncc(C#N)c3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of 5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The InChIKey is JEWSRTDDARWMNO-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H14F4N4O/c1-17(6-15(18(20,21)22)27-16(24)26-17)13-5-11(2-3-14(13)19)12-4-10(7-23)8-25-9-12/h2-5,8-9,15H,6H2,1H3,(H2,24,26)/t15-,17-/m0/s1.
What are the key properties of 5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile has a molecular weight of 378.33 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 86279218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).