3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione

C28H29Cl3N6O3 — CID 166344508

About 3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione

3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 166344508) has the molecular formula C28H29Cl3N6O3 and a molecular weight of 603.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
• PubChem CID: 166344508
• Molecular Formula: C28H29Cl3N6O3
• Molecular Weight: 603.94 g/mol
• Exact Mass: 602.14
• IUPAC Name: 3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
• SMILES: O=C(CCC1NC(=O)N(c2ccc(Cl)cc2)C1=O)N1CCCC(CCn2cc(-c3cc(Cl)cc(Cl)c3)nn2)CC1
• InChI: InChI=1S/C28H29Cl3N6O3/c29-20-3-5-23(6-4-20)37-27(39)24(32-28(37)40)7-8-26(38)35-11-1-2-18(9-12-35)10-13-36-17-25(33-34-36)19-14-21(30)16-22(31)15-19/h3-6,14-18,24H,1-2,7-13H2,(H,32,40)
• InChIKey: JXLIUWUGBSQVPZ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.94
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?

The IUPAC name of 3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (CID 166344508) is 3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione is O=C(CCC1NC(=O)N(c2ccc(Cl)cc2)C1=O)N1CCCC(CCn2cc(-c3cc(Cl)cc(Cl)c3)nn2)CC1.

What is the InChIKey of 3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?

The InChIKey is JXLIUWUGBSQVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N6O3/c29-20-3-5-23(6-4-20)37-27(39)24(32-28(37)40)7-8-26(38)35-11-1-2-18(9-12-35)10-13-36-17-25(33-34-36)19-14-21(30)16-22(31)15-19/h3-6,14-18,24H,1-2,7-13H2,(H,32,40).

What are the key properties of 3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?

3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 603.94 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-[3-[4-[2-[4-(3,5-dichlorophenyl)triazol-1-yl]ethyl]azepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 166344508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).