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

C25H18F3IN2O4 — CID 22046811

IUPAC2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H18F3IN2O4/c26-25(27,28)16-8-6-15(7-9-16)21-22(32)30-19-11-10-17(29)13-18(19)23(33)31(21)20(24(34)35)12-14-4-2-1-3-5-14/h1-11,13,20-21H,12H2,(H,30,32)(H,34,35)
InChIKeyYSTTVTCRENJIDT-UHFFFAOYSA-N
MW594.33 g/mol
LogP5.14
Rot. Bonds5

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

2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid (PubChem CID 22046811) has the molecular formula C25H18F3IN2O4 and a molecular weight of 594.33 g/mol. Its IUPAC name is 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
PubChem CID22046811
Molecular FormulaC25H18F3IN2O4
Molecular Weight594.33 g/mol
Exact Mass594.03
IUPAC Name2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H18F3IN2O4/c26-25(27,28)16-8-6-15(7-9-16)21-22(32)30-19-11-10-17(29)13-18(19)23(33)31(21)20(24(34)35)12-14-4-2-1-3-5-14/h1-11,13,20-21H,12H2,(H,30,32)(H,34,35)
InChIKeyYSTTVTCRENJIDT-UHFFFAOYSA-N
XLogP5.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.33
LogP ≤ 55.14
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-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic 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-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid (CID 22046811) is 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid?
The InChIKey is YSTTVTCRENJIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3IN2O4/c26-25(27,28)16-8-6-15(7-9-16)21-22(32)30-19-11-10-17(29)13-18(19)23(33)31(21)20(24(34)35)12-14-4-2-1-3-5-14/h1-11,13,20-21H,12H2,(H,30,32)(H,34,35).
What are the key properties of 2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid?
2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid has a molecular weight of 594.33 g/mol, XLogP of 5.14, 5 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-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 22046811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).