(4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C18H17F5N4O2 — CID 90373428

About (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90373428) has the molecular formula C18H17F5N4O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

• Compound Name: (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• PubChem CID: 90373428
• Molecular Formula: C18H17F5N4O2
• Molecular Weight: 416.35 g/mol
• Exact Mass: 416.13
• IUPAC Name: (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• SMILES: COc1cccnc1Nc1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1
• InChI: InChI=1S/C18H17F5N4O2/c1-28-13-3-2-6-25-15(13)26-10-4-5-12(20)11(7-10)17(9-19)8-14(18(21,22)23)29-16(24)27-17/h2-7,14H,8-9H2,1H3,(H2,24,27)(H,25,26)/t14-,17+/m0/s1
• InChIKey: ZRECHVBPKMGVMR-WMLDXEAASA-N
• XLogP: 3.80
• TPSA: 81.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.35
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The IUPAC name of (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90373428) is (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

What is the SMILES notation for (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The canonical SMILES for (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is COc1cccnc1Nc1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1.

What is the InChIKey of (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The InChIKey is ZRECHVBPKMGVMR-WMLDXEAASA-N. The full InChI is InChI=1S/C18H17F5N4O2/c1-28-13-3-2-6-25-15(13)26-10-4-5-12(20)11(7-10)17(9-19)8-14(18(21,22)23)29-16(24)27-17/h2-7,14H,8-9H2,1H3,(H2,24,27)(H,25,26)/t14-,17+/m0/s1.

What are the key properties of (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

(4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 416.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90373428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).