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

C39H38F7N3O5 — CID 118885212

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-2-[[[4-(2-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide (PubChem CID 118885212) has the molecular formula C39H38F7N3O5 and a molecular weight of 761.74 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-2-[[[4-(2-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-2-[[[4-(2-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
• PubChem CID: 118885212
• Molecular Formula: C39H38F7N3O5
• Molecular Weight: 761.74 g/mol
• Exact Mass: 761.27
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-2-[[[4-(2-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-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)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2F)cc1
• InChI: InChI=1S/C39H38F7N3O5/c1-23-19-49(24(2)22-50)37(52)30-7-6-9-32(47-35(51)17-26-15-27(38(41,42)43)18-28(16-26)39(44,45)46)36(30)54-34(23)21-48(3)20-25-11-13-29(14-12-25)53-33-10-5-4-8-31(33)40/h4-16,18,23-24,34,50H,17,19-22H2,1-3H3,(H,47,51)/t23-,24+,34-/m1/s1
• InChIKey: YGDGHTZIRHYRTQ-XFBASLRHSA-N
• XLogP: 8.19
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.74
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-2-[[[4-(2-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide (CID 118885212) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-2-[[[4-(2-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide.

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

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-2-[[[4-(2-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-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)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2F)cc1.

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

The InChIKey is YGDGHTZIRHYRTQ-XFBASLRHSA-N. The full InChI is InChI=1S/C39H38F7N3O5/c1-23-19-49(24(2)22-50)37(52)30-7-6-9-32(47-35(51)17-26-15-27(38(41,42)43)18-28(16-26)39(44,45)46)36(30)54-34(23)21-48(3)20-25-11-13-29(14-12-25)53-33-10-5-4-8-31(33)40/h4-16,18,23-24,34,50H,17,19-22H2,1-3H3,(H,47,51)/t23-,24+,34-/m1/s1.

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-2-[[[4-(2-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide has a molecular weight of 761.74 g/mol, XLogP of 8.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-2-[[[4-(2-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide is sourced from PubChem (CID 118885212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).