2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide

C38H39F4N3O5 — CID 118885240

About 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide (PubChem CID 118885240) has the molecular formula C38H39F4N3O5 and a molecular weight of 693.74 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
• PubChem CID: 118885240
• Molecular Formula: C38H39F4N3O5
• Molecular Weight: 693.74 g/mol
• Exact Mass: 693.28
• IUPAC Name: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C38H39F4N3O5/c1-24-20-45(25(2)23-46)37(48)30-10-7-11-33(43-35(47)19-27-14-17-31(32(39)18-27)38(40,41)42)36(30)50-34(24)22-44(3)21-26-12-15-29(16-13-26)49-28-8-5-4-6-9-28/h4-18,24-25,34,46H,19-23H2,1-3H3,(H,43,47)/t24-,25+,34-/m1/s1
• InChIKey: WLNARUTTZQZONV-RDXDNIQESA-N
• XLogP: 7.17
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.74
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide?

The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide (CID 118885240) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide.

What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide?

The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide?

The InChIKey is WLNARUTTZQZONV-RDXDNIQESA-N. The full InChI is InChI=1S/C38H39F4N3O5/c1-24-20-45(25(2)23-46)37(48)30-10-7-11-33(43-35(47)19-27-14-17-31(32(39)18-27)38(40,41)42)36(30)50-34(24)22-44(3)21-26-12-15-29(16-13-26)49-28-8-5-4-6-9-28/h4-18,24-25,34,46H,19-23H2,1-3H3,(H,43,47)/t24-,25+,34-/m1/s1.

What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide?

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide has a molecular weight of 693.74 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide is sourced from PubChem (CID 118885240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).