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

C25H15F6IN2O5 — CID 10009599

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

2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 10009599) has the molecular formula C25H15F6IN2O5 and a molecular weight of 664.30 g/mol. Its IUPAC name is 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 10009599
• Molecular Formula: C25H15F6IN2O5
• Molecular Weight: 664.30 g/mol
• Exact Mass: 663.99
• IUPAC Name: 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-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(OC(F)(F)F)cc1
• InChI: InChI=1S/C25H15F6IN2O5/c26-24(27,28)14-5-1-13(2-6-14)20(23(37)38)34-19(12-3-8-16(9-4-12)39-25(29,30)31)21(35)33-18-10-7-15(32)11-17(18)22(34)36/h1-11,19-20H,(H,33,35)(H,37,38)
• InChIKey: MYKJVJJGPYPSHR-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.30
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 10009599) is 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

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

The canonical SMILES for 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-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(OC(F)(F)F)cc1.

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

The InChIKey is MYKJVJJGPYPSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F6IN2O5/c26-24(27,28)14-5-1-13(2-6-14)20(23(37)38)34-19(12-3-8-16(9-4-12)39-25(29,30)31)21(35)33-18-10-7-15(32)11-17(18)22(34)36/h1-11,19-20H,(H,33,35)(H,37,38).

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

2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 664.30 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 10009599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).