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

C24H16F3IN2O4 — CID 22046822

IUPAC2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F3IN2O4/c25-24(26,27)15-8-4-7-14(11-15)19-21(31)29-18-10-9-16(28)12-17(18)22(32)30(19)20(23(33)34)13-5-2-1-3-6-13/h1-12,19-20H,(H,29,31)(H,33,34)
InChIKeyXPJQCKZMLAPANY-UHFFFAOYSA-N
MW580.30 g/mol
LogP5.27
Rot. Bonds4

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

2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid (PubChem CID 22046822) has the molecular formula C24H16F3IN2O4 and a molecular weight of 580.30 g/mol. Its IUPAC name is 2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
PubChem CID22046822
Molecular FormulaC24H16F3IN2O4
Molecular Weight580.30 g/mol
Exact Mass580.01
IUPAC Name2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F3IN2O4/c25-24(26,27)15-8-4-7-14(11-15)19-21(31)29-18-10-9-16(28)12-17(18)22(32)30(19)20(23(33)34)13-5-2-1-3-6-13/h1-12,19-20H,(H,29,31)(H,33,34)
InChIKeyXPJQCKZMLAPANY-UHFFFAOYSA-N
XLogP5.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.30
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
The IUPAC name of 2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid (CID 22046822) is 2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
The InChIKey is XPJQCKZMLAPANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3IN2O4/c25-24(26,27)15-8-4-7-14(11-15)19-21(31)29-18-10-9-16(28)12-17(18)22(32)30(19)20(23(33)34)13-5-2-1-3-6-13/h1-12,19-20H,(H,29,31)(H,33,34).
What are the key properties of 2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid has a molecular weight of 580.30 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid is sourced from PubChem (CID 22046822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).