N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide

C19H14F8N4O3 — CID 71668198

About N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide

N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide (PubChem CID 71668198) has the molecular formula C19H14F8N4O3 and a molecular weight of 498.33 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
• PubChem CID: 71668198
• Molecular Formula: C19H14F8N4O3
• Molecular Weight: 498.33 g/mol
• Exact Mass: 498.09
• IUPAC Name: N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
• SMILES: NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)C[C@@H](C(F)(F)F)O1
• InChI: InChI=1S/C19H14F8N4O3/c20-8-17(6-14(18(22,23)24)33-16(28)31-17)11-5-9(1-3-12(11)21)30-15(32)13-4-2-10(7-29-13)34-19(25,26)27/h1-5,7,14H,6,8H2,(H2,28,31)(H,30,32)/t14-,17+/m0/s1
• InChIKey: KNZRAKLYCCOQDN-WMLDXEAASA-N
• XLogP: 4.20
• TPSA: 98.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.33
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?

The IUPAC name of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide (CID 71668198) is N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?

The canonical SMILES for N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide is NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)C[C@@H](C(F)(F)F)O1.

What is the InChIKey of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?

The InChIKey is KNZRAKLYCCOQDN-WMLDXEAASA-N. The full InChI is InChI=1S/C19H14F8N4O3/c20-8-17(6-14(18(22,23)24)33-16(28)31-17)11-5-9(1-3-12(11)21)30-15(32)13-4-2-10(7-29-13)34-19(25,26)27/h1-5,7,14H,6,8H2,(H2,28,31)(H,30,32)/t14-,17+/m0/s1.

What are the key properties of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?

N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide has a molecular weight of 498.33 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 71668198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).