(E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid

C33H35F3N2O8 — CID 175007260

About (E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid

(E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid (PubChem CID 175007260) has the molecular formula C33H35F3N2O8 and a molecular weight of 644.64 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
• PubChem CID: 175007260
• Molecular Formula: C33H35F3N2O8
• Molecular Weight: 644.64 g/mol
• Exact Mass: 644.23
• IUPAC Name: (E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
• SMILES: COC(=O)C1=C(C)N(C)C(CCN2CCc3ccccc3CC2)=C(C(=O)O)C1c1ccc(C(F)(F)F)cc1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C29H31F3N2O4.C4H4O4/c1-18-24(28(37)38-3)25(21-8-10-22(11-9-21)29(30,31)32)26(27(35)36)23(33(18)2)14-17-34-15-12-19-6-4-5-7-20(19)13-16-34;5-3(6)1-2-4(7)8/h4-11,25H,12-17H2,1-3H3,(H,35,36);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: HIJKJEBETVFRBA-WLHGVMLRSA-N
• XLogP: 4.72
• TPSA: 144.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.64
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?

The IUPAC name of (E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid (CID 175007260) is (E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid.

What is the SMILES notation for (E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?

The canonical SMILES for (E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid is COC(=O)C1=C(C)N(C)C(CCN2CCc3ccccc3CC2)=C(C(=O)O)C1c1ccc(C(F)(F)F)cc1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?

The InChIKey is HIJKJEBETVFRBA-WLHGVMLRSA-N. The full InChI is InChI=1S/C29H31F3N2O4.C4H4O4/c1-18-24(28(37)38-3)25(21-8-10-22(11-9-21)29(30,31)32)26(27(35)36)23(33(18)2)14-17-34-15-12-19-6-4-5-7-20(19)13-16-34;5-3(6)1-2-4(7)8/h4-11,25H,12-17H2,1-3H3,(H,35,36);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?

(E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid has a molecular weight of 644.64 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 175007260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).