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

C39H41F4N3O5 — CID 118885359

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

N-[(2S,3R)-2-[[[4-(2-fluoro-4-methylphenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 118885359) has the molecular formula C39H41F4N3O5 and a molecular weight of 707.77 g/mol. Its IUPAC name is N-[(2S,3R)-2-[[[4-(2-fluoro-4-methylphenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-2-[[[4-(2-fluoro-4-methylphenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 118885359
• Molecular Formula: C39H41F4N3O5
• Molecular Weight: 707.77 g/mol
• Exact Mass: 707.30
• IUPAC Name: N-[(2S,3R)-2-[[[4-(2-fluoro-4-methylphenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1ccc(Oc2ccc(CN(C)C[C@H]3Oc4c(NC(=O)Cc5ccc(C(F)(F)F)cc5)cccc4C(=O)N([C@@H](C)CO)C[C@H]3C)cc2)c(F)c1
• InChI: InChI=1S/C39H41F4N3O5/c1-24-8-17-34(32(40)18-24)50-30-15-11-28(12-16-30)21-45(4)22-35-25(2)20-46(26(3)23-47)38(49)31-6-5-7-33(37(31)51-35)44-36(48)19-27-9-13-29(14-10-27)39(41,42)43/h5-18,25-26,35,47H,19-23H2,1-4H3,(H,44,48)/t25-,26+,35-/m1/s1
• InChIKey: JBOLSWOZLOEJDR-USUMGCFOSA-N
• XLogP: 7.48
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.77
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-2-[[[4-(2-fluoro-4-methylphenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 118885359) is N-[(2S,3R)-2-[[[4-(2-fluoro-4-methylphenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for N-[(2S,3R)-2-[[[4-(2-fluoro-4-methylphenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is Cc1ccc(Oc2ccc(CN(C)C[C@H]3Oc4c(NC(=O)Cc5ccc(C(F)(F)F)cc5)cccc4C(=O)N([C@@H](C)CO)C[C@H]3C)cc2)c(F)c1.

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

The InChIKey is JBOLSWOZLOEJDR-USUMGCFOSA-N. The full InChI is InChI=1S/C39H41F4N3O5/c1-24-8-17-34(32(40)18-24)50-30-15-11-28(12-16-30)21-45(4)22-35-25(2)20-46(26(3)23-47)38(49)31-6-5-7-33(37(31)51-35)44-36(48)19-27-9-13-29(14-10-27)39(41,42)43/h5-18,25-26,35,47H,19-23H2,1-4H3,(H,44,48)/t25-,26+,35-/m1/s1.

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

N-[(2S,3R)-2-[[[4-(2-fluoro-4-methylphenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 707.77 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-2-[[[4-(2-fluoro-4-methylphenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 118885359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).