1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C39H44F3N3O7 — CID 145011479

About 1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 145011479) has the molecular formula C39H44F3N3O7 and a molecular weight of 723.79 g/mol. Its IUPAC name is 1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 145011479
• Molecular Formula: C39H44F3N3O7
• Molecular Weight: 723.79 g/mol
• Exact Mass: 723.31
• IUPAC Name: 1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cccc(OC)c1Oc1ccc(CN(C)C)cc1.C[C@@H](CO)N1CCCOc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)cccc2C1=O
• InChI: InChI=1S/C22H23F3N2O4.C17H21NO3/c1-14(13-28)27-10-3-11-31-20-17(21(27)30)4-2-5-18(20)26-19(29)12-15-6-8-16(9-7-15)22(23,24)25;1-18(2)12-13-8-10-14(11-9-13)21-17-15(19-3)6-5-7-16(17)20-4/h2,4-9,14,28H,3,10-13H2,1H3,(H,26,29);5-11H,12H2,1-4H3/t14-;/m0./s1
• InChIKey: KGTZDNQMOIRBPR-UQKRIMTDSA-N
• XLogP: 7.05
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.79
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 145011479) is 1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is COc1cccc(OC)c1Oc1ccc(CN(C)C)cc1.C[C@@H](CO)N1CCCOc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)cccc2C1=O.

What is the InChIKey of 1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is KGTZDNQMOIRBPR-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H23F3N2O4.C17H21NO3/c1-14(13-28)27-10-3-11-31-20-17(21(27)30)4-2-5-18(20)26-19(29)12-15-6-8-16(9-7-15)22(23,24)25;1-18(2)12-13-8-10-14(11-9-13)21-17-15(19-3)6-5-7-16(17)20-4/h2,4-9,14,28H,3,10-13H2,1H3,(H,26,29);5-11H,12H2,1-4H3/t14-;/m0./s1.

What are the key properties of 1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?

1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 723.79 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 145011479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).