2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide

C32H38ClF3N2O3 — CID 123774959

About 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide

2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123774959) has the molecular formula C32H38ClF3N2O3 and a molecular weight of 591.11 g/mol. Its IUPAC name is 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

• Compound Name: 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide
• PubChem CID: 123774959
• Molecular Formula: C32H38ClF3N2O3
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.25
• IUPAC Name: 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide
• SMILES: CCC(/C=C(\C)CC(=O)c1ccc(Cl)cc1)CN1C=c2c(C)c(C(=O)NCCOCC(F)(F)F)ccc2=CCC1C
• InChI: InChI=1S/C32H38ClF3N2O3/c1-5-24(16-21(2)17-30(39)26-8-11-27(33)12-9-26)18-38-19-29-23(4)28(13-10-25(29)7-6-22(38)3)31(40)37-14-15-41-20-32(34,35)36/h7-13,16,19,22,24H,5-6,14-15,17-18,20H2,1-4H3,(H,37,40)/b21-16+
• InChIKey: RIOCKLIPXBCUFH-LTGZKZEYSA-N
• XLogP: 5.82
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide?

The IUPAC name of 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123774959) is 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide.

What is the SMILES notation for 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide?

The canonical SMILES for 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide is CCC(/C=C(\C)CC(=O)c1ccc(Cl)cc1)CN1C=c2c(C)c(C(=O)NCCOCC(F)(F)F)ccc2=CCC1C.

What is the InChIKey of 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide?

The InChIKey is RIOCKLIPXBCUFH-LTGZKZEYSA-N. The full InChI is InChI=1S/C32H38ClF3N2O3/c1-5-24(16-21(2)17-30(39)26-8-11-27(33)12-9-26)18-38-19-29-23(4)28(13-10-25(29)7-6-22(38)3)31(40)37-14-15-41-20-32(34,35)36/h7-13,16,19,22,24H,5-6,14-15,17-18,20H2,1-4H3,(H,37,40)/b21-16+.

What are the key properties of 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide?

2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 591.11 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123774959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).