2-[2,5-bis(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

C39H39F6N3O5 — CID 118885371

IUPAC2-[2,5-bis(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
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C39H39F6N3O5/c1-24-20-48(25(2)23-49)37(51)31-10-7-11-33(46-35(50)19-27-18-28(38(40,41)42)14-17-32(27)39(43,44)45)36(31)53-34(24)22-47(3)21-26-12-15-30(16-13-26)52-29-8-5-4-6-9-29/h4-18,24-25,34,49H,19-23H2,1-3H3,(H,46,50)/t24-,25+,34-/m1/s1
InChIKeyCLKHYXDKHFEZTD-RDXDNIQESA-N
MW743.75 g/mol
LogP8.05
Rot. Bonds11

About 2-[2,5-bis(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-[2,5-bis(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 118885371) has the molecular formula C39H39F6N3O5 and a molecular weight of 743.75 g/mol. Its IUPAC name is 2-[2,5-bis(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 Name2-[2,5-bis(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 CID118885371
Molecular FormulaC39H39F6N3O5
Molecular Weight743.75 g/mol
Exact Mass743.28
IUPAC Name2-[2,5-bis(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
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C39H39F6N3O5/c1-24-20-48(25(2)23-49)37(51)31-10-7-11-33(46-35(50)19-27-18-28(38(40,41)42)14-17-32(27)39(43,44)45)36(31)53-34(24)22-47(3)21-26-12-15-30(16-13-26)52-29-8-5-4-6-9-29/h4-18,24-25,34,49H,19-23H2,1-3H3,(H,46,50)/t24-,25+,34-/m1/s1
InChIKeyCLKHYXDKHFEZTD-RDXDNIQESA-N
XLogP8.05
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.75
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2,5-bis(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 with MolForge

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Related Compounds

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
N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)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-fluorophenyl)acetamide
CID 118885183
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
N-[(2S,3R)-2-[[(4-anilinophenyl)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 118885147
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
N-[(2S,3R)-2-[[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]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 118885377
N-[(2S,3R)-2-[[[4-(3,5-dimethylphenyl)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 118885265
N-[(2S,3R)-2-[[[4-(2,4-dimethylphenyl)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 118885140
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-[(3,4,5-trifluorophenyl)methyl]phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885291
2-(4-fluorophenyl)-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874756
N-[(2S,3R)-2-[[[4-(N-butylanilino)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 118885218
2-(4-fluorophenyl)-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(N-methylanilino)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874846

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(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-[2,5-bis(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 118885371) is 2-[2,5-bis(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-[2,5-bis(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-[2,5-bis(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)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[2,5-bis(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 CLKHYXDKHFEZTD-RDXDNIQESA-N. The full InChI is InChI=1S/C39H39F6N3O5/c1-24-20-48(25(2)23-49)37(51)31-10-7-11-33(46-35(50)19-27-18-28(38(40,41)42)14-17-32(27)39(43,44)45)36(31)53-34(24)22-47(3)21-26-12-15-30(16-13-26)52-29-8-5-4-6-9-29/h4-18,24-25,34,49H,19-23H2,1-3H3,(H,46,50)/t24-,25+,34-/m1/s1.
What are the key properties of 2-[2,5-bis(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-[2,5-bis(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 743.75 g/mol, XLogP of 8.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(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 118885371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).