2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid

C28H19F3N2O5 — CID 22046758

IUPAC2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2cc3ccccc3cc2NC(=O)C1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H19F3N2O5/c29-28(30,31)38-20-12-10-17(11-13-20)23-25(34)32-22-15-19-9-5-4-8-18(19)14-21(22)26(35)33(23)24(27(36)37)16-6-2-1-3-7-16/h1-15,23-24H,(H,32,34)(H,36,37)
InChIKeyURVJYZZNYXWYTG-UHFFFAOYSA-N
MW520.46 g/mol
LogP5.70
Rot. Bonds5

About 2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid

2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid (PubChem CID 22046758) has the molecular formula C28H19F3N2O5 and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid
PubChem CID22046758
Molecular FormulaC28H19F3N2O5
Molecular Weight520.46 g/mol
Exact Mass520.12
IUPAC Name2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2cc3ccccc3cc2NC(=O)C1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H19F3N2O5/c29-28(30,31)38-20-12-10-17(11-13-20)23-25(34)32-22-15-19-9-5-4-8-18(19)14-21(22)26(35)33(23)24(27(36)37)16-6-2-1-3-7-16/h1-15,23-24H,(H,32,34)(H,36,37)
InChIKeyURVJYZZNYXWYTG-UHFFFAOYSA-N
XLogP5.70
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid?
The IUPAC name of 2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid (CID 22046758) is 2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1C(=O)c2cc3ccccc3cc2NC(=O)C1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid?
The InChIKey is URVJYZZNYXWYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O5/c29-28(30,31)38-20-12-10-17(11-13-20)23-25(34)32-22-15-19-9-5-4-8-18(19)14-21(22)26(35)33(23)24(27(36)37)16-6-2-1-3-7-16/h1-15,23-24H,(H,32,34)(H,36,37).
What are the key properties of 2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid?
2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid has a molecular weight of 520.46 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid is sourced from PubChem (CID 22046758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).