(5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione

C20H22F3N3O3 — CID 156823176

About (5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione

(5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione (PubChem CID 156823176) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione
• PubChem CID: 156823176
• Molecular Formula: C20H22F3N3O3
• Molecular Weight: 409.41 g/mol
• Exact Mass: 409.16
• IUPAC Name: (5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione
• SMILES: O=C1NC(=O)[C@](CCC(=O)N2CCc3ccc(C(F)(F)F)cc3CC2)(C2CC2)N1
• InChI: InChI=1S/C20H22F3N3O3/c21-20(22,23)15-2-1-12-6-9-26(10-7-13(12)11-15)16(27)5-8-19(14-3-4-14)17(28)24-18(29)25-19/h1-2,11,14H,3-10H2,(H2,24,25,28,29)/t19-/m0/s1
• InChIKey: LHERXAOZMZIVQX-IBGZPJMESA-N
• XLogP: 2.40
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.41
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione (CID 156823176) is (5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@](CCC(=O)N2CCc3ccc(C(F)(F)F)cc3CC2)(C2CC2)N1.

What is the InChIKey of (5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione?

The InChIKey is LHERXAOZMZIVQX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22F3N3O3/c21-20(22,23)15-2-1-12-6-9-26(10-7-13(12)11-15)16(27)5-8-19(14-3-4-14)17(28)24-18(29)25-19/h1-2,11,14H,3-10H2,(H2,24,25,28,29)/t19-/m0/s1.

What are the key properties of (5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione?

(5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione has a molecular weight of 409.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 156823176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).