3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid

C25H19F3N2O4 — CID 171349399

IUPAC3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid
SMILESCCN1C(=O)C(c2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34)
InChIKeyQFZWUFWLRKSIGL-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.22
Rot. Bonds4

About 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid

3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid (PubChem CID 171349399) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid
PubChem CID171349399
Molecular FormulaC25H19F3N2O4
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid
SMILESCCN1C(=O)C(c2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34)
InChIKeyQFZWUFWLRKSIGL-UHFFFAOYSA-N
XLogP5.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid?
The IUPAC name of 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid (CID 171349399) is 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid is CCN1C(=O)C(c2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid?
The InChIKey is QFZWUFWLRKSIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34).
What are the key properties of 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid?
3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid has a molecular weight of 468.43 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid is sourced from PubChem (CID 171349399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).