3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid

C34H42F3N3O2 — CID 166852485

About 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid

3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 166852485) has the molecular formula C34H42F3N3O2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 166852485
• Molecular Formula: C34H42F3N3O2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.32
• IUPAC Name: 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid
• SMILES: CCNc1ccc(C(c2ccc(C)c(CN3CCCc4cccc(C(F)(F)F)c4C3)c2)C(C)(C)C(=O)O)c(C)c1NC
• InChI: InChI=1S/C34H42F3N3O2/c1-7-39-29-16-15-26(22(3)31(29)38-6)30(33(4,5)32(41)42)24-14-13-21(2)25(18-24)19-40-17-9-11-23-10-8-12-28(27(23)20-40)34(35,36)37/h8,10,12-16,18,30,38-39H,7,9,11,17,19-20H2,1-6H3,(H,41,42)
• InChIKey: AYKCSOLCIRCDAL-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid (CID 166852485) is 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid is CCNc1ccc(C(c2ccc(C)c(CN3CCCc4cccc(C(F)(F)F)c4C3)c2)C(C)(C)C(=O)O)c(C)c1NC.

What is the InChIKey of 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid?

The InChIKey is AYKCSOLCIRCDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N3O2/c1-7-39-29-16-15-26(22(3)31(29)38-6)30(33(4,5)32(41)42)24-14-13-21(2)25(18-24)19-40-17-9-11-23-10-8-12-28(27(23)20-40)34(35,36)37/h8,10,12-16,18,30,38-39H,7,9,11,17,19-20H2,1-6H3,(H,41,42).

What are the key properties of 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid?

3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 581.72 g/mol, XLogP of 7.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 166852485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).