[(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid

C21H16F5N5O5 — CID 118625697

About [(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid

[(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid (PubChem CID 118625697) has the molecular formula C21H16F5N5O5 and a molecular weight of 513.38 g/mol. Its IUPAC name is [(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid
• PubChem CID: 118625697
• Molecular Formula: C21H16F5N5O5
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.11
• IUPAC Name: [(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid
• SMILES: COc1cnc(-c2cc(-c3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)N=C(NC(=O)O)O4)c3)on2)cn1
• InChI: InChI=1S/C21H16F5N5O5/c1-34-17-8-27-14(7-28-17)13-5-15(36-31-13)10-2-3-12(23)11(4-10)20(9-22)6-16(21(24,25)26)29-18(35-20)30-19(32)33/h2-5,7-8,16H,6,9H2,1H3,(H,29,30)(H,32,33)/t16-,20+/m0/s1
• InChIKey: JBJOBYFDLVEPCY-OXJNMPFZSA-N
• XLogP: 4.09
• TPSA: 131.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid?

The IUPAC name of [(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid (CID 118625697) is [(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid.

What is the SMILES notation for [(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid?

The canonical SMILES for [(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid is COc1cnc(-c2cc(-c3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)N=C(NC(=O)O)O4)c3)on2)cn1.

What is the InChIKey of [(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid?

The InChIKey is JBJOBYFDLVEPCY-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H16F5N5O5/c1-34-17-8-27-14(7-28-17)13-5-15(36-31-13)10-2-3-12(23)11(4-10)20(9-22)6-16(21(24,25)26)29-18(35-20)30-19(32)33/h2-5,7-8,16H,6,9H2,1H3,(H,29,30)(H,32,33)/t16-,20+/m0/s1.

What are the key properties of [(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid?

[(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid has a molecular weight of 513.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,6S)-6-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-(fluoromethyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-2-yl]carbamic acid is sourced from PubChem (CID 118625697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).