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

C20H16F8N4O3 — CID 147728536

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

N-[3-[(4S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (PubChem CID 147728536) has the molecular formula C20H16F8N4O3 and a molecular weight of 512.36 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
• PubChem CID: 147728536
• Molecular Formula: C20H16F8N4O3
• Molecular Weight: 512.36 g/mol
• Exact Mass: 512.11
• IUPAC Name: N-[3-[(4S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
• SMILES: NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)CC(C(F)(F)F)O1
• InChI: InChI=1S/C20H16F8N4O3/c21-8-18(6-15(20(26,27)28)35-17(29)32-18)12-5-10(1-3-13(12)22)31-16(33)14-4-2-11(7-30-14)34-9-19(23,24)25/h1-5,7,15H,6,8-9H2,(H2,29,32)(H,31,33)/t15?,18-/m1/s1
• InChIKey: GXYRXKLMYVNONT-KPMSDPLLSA-N
• XLogP: 4.24
• TPSA: 98.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.36
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (CID 147728536) is N-[3-[(4S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

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

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

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

The InChIKey is GXYRXKLMYVNONT-KPMSDPLLSA-N. The full InChI is InChI=1S/C20H16F8N4O3/c21-8-18(6-15(20(26,27)28)35-17(29)32-18)12-5-10(1-3-13(12)22)31-16(33)14-4-2-11(7-30-14)34-9-19(23,24)25/h1-5,7,15H,6,8-9H2,(H2,29,32)(H,31,33)/t15?,18-/m1/s1.

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

N-[3-[(4S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide has a molecular weight of 512.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 147728536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).