2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C24H15ClF3IN2O4 — CID 10218786

About 2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 10218786) has the molecular formula C24H15ClF3IN2O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 10218786
• Molecular Formula: C24H15ClF3IN2O4
• Molecular Weight: 614.75 g/mol
• Exact Mass: 613.97
• IUPAC Name: 2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• SMILES: O=C(O)C(c1ccc(C(F)(F)F)cc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H15ClF3IN2O4/c25-15-7-3-12(4-8-15)19-21(32)30-18-10-9-16(29)11-17(18)22(33)31(19)20(23(34)35)13-1-5-14(6-2-13)24(26,27)28/h1-11,19-20H,(H,30,32)(H,34,35)
• InChIKey: KMRLDAFNANPYSJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of 2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 10218786) is 2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for 2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(c1ccc(C(F)(F)F)cc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is KMRLDAFNANPYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3IN2O4/c25-15-7-3-12(4-8-15)19-21(32)30-18-10-9-16(29)11-17(18)22(33)31(19)20(23(34)35)13-1-5-14(6-2-13)24(26,27)28/h1-11,19-20H,(H,30,32)(H,34,35).

What are the key properties of 2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 614.75 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 10218786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).