[[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate

C23H18F7N5O6 — CID 144987989

About [[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate

[[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 144987989) has the molecular formula C23H18F7N5O6 and a molecular weight of 593.41 g/mol. Its IUPAC name is [[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 144987989
• Molecular Formula: C23H18F7N5O6
• Molecular Weight: 593.41 g/mol
• Exact Mass: 593.11
• IUPAC Name: [[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate
• SMILES: C[C@@]1(c2cc(-c3cc(-c4ncc(OCCO)cn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(NOC(=O)C(F)(F)F)=N1
• InChI: InChI=1S/C23H18F7N5O6/c1-21(8-17(22(25,26)27)39-20(33-21)35-41-19(37)23(28,29)30)13-6-11(2-3-14(13)24)16-7-15(34-40-16)18-31-9-12(10-32-18)38-5-4-36/h2-3,6-7,9-10,17,36H,4-5,8H2,1H3,(H,33,35)/t17-,21-/m0/s1
• InChIKey: ADWUMGTWRSYIBC-UWJYYQICSA-N
• XLogP: 3.84
• TPSA: 141.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.41
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate (CID 144987989) is [[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate is C[C@@]1(c2cc(-c3cc(-c4ncc(OCCO)cn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(NOC(=O)C(F)(F)F)=N1.

What is the InChIKey of [[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate?

The InChIKey is ADWUMGTWRSYIBC-UWJYYQICSA-N. The full InChI is InChI=1S/C23H18F7N5O6/c1-21(8-17(22(25,26)27)39-20(33-21)35-41-19(37)23(28,29)30)13-6-11(2-3-14(13)24)16-7-15(34-40-16)18-31-9-12(10-32-18)38-5-4-36/h2-3,6-7,9-10,17,36H,4-5,8H2,1H3,(H,33,35)/t17-,21-/m0/s1.

What are the key properties of [[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate?

[[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 593.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(4S,6S)-4-[2-fluoro-5-[3-[5-(2-hydroxyethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 144987989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).