N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine

C19H15ClF4N4O2 — CID 86732124

About N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine

N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine (PubChem CID 86732124) has the molecular formula C19H15ClF4N4O2 and a molecular weight of 442.80 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine
• PubChem CID: 86732124
• Molecular Formula: C19H15ClF4N4O2
• Molecular Weight: 442.80 g/mol
• Exact Mass: 442.08
• IUPAC Name: N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine
• SMILES: C[C@@]1(c2cc(Nc3nc4ccc(Cl)cc4o3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
• InChI: InChI=1S/C19H15ClF4N4O2/c1-18(8-15(19(22,23)24)30-16(25)28-18)11-7-10(3-4-12(11)21)26-17-27-13-5-2-9(20)6-14(13)29-17/h2-7,15H,8H2,1H3,(H2,25,28)(H,26,27)/t15-,18-/m0/s1
• InChIKey: UPLXDXPJVCXTNE-YJBOKZPZSA-N
• XLogP: 5.24
• TPSA: 85.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.80
LogP ≤ 5	5.24
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-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine?

The IUPAC name of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine (CID 86732124) is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine is C[C@@]1(c2cc(Nc3nc4ccc(Cl)cc4o3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1.

What is the InChIKey of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine?

The InChIKey is UPLXDXPJVCXTNE-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H15ClF4N4O2/c1-18(8-15(19(22,23)24)30-16(25)28-18)11-7-10(3-4-12(11)21)26-17-27-13-5-2-9(20)6-14(13)29-17/h2-7,15H,8H2,1H3,(H2,25,28)(H,26,27)/t15-,18-/m0/s1.

What are the key properties of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine?

N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine has a molecular weight of 442.80 g/mol, XLogP of 5.24, 3 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-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-6-chloro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 86732124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).