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

C24H17F3N2O4 — CID 22046809

IUPAC2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2ccccc2NC(=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H17F3N2O4/c25-24(26,27)16-12-10-15(11-13-16)19-21(30)28-18-9-5-4-8-17(18)22(31)29(19)20(23(32)33)14-6-2-1-3-7-14/h1-13,19-20H,(H,28,30)(H,32,33)
InChIKeyOHAWYLGUNWKVSN-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.67
Rot. Bonds4

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

2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid (PubChem CID 22046809) has the molecular formula C24H17F3N2O4 and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
PubChem CID22046809
Molecular FormulaC24H17F3N2O4
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC Name2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2ccccc2NC(=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H17F3N2O4/c25-24(26,27)16-12-10-15(11-13-16)19-21(30)28-18-9-5-4-8-17(18)22(31)29(19)20(23(32)33)14-6-2-1-3-7-14/h1-13,19-20H,(H,28,30)(H,32,33)
InChIKeyOHAWYLGUNWKVSN-UHFFFAOYSA-N
XLogP4.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
The IUPAC name of 2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid (CID 22046809) is 2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1C(=O)c2ccccc2NC(=O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
The InChIKey is OHAWYLGUNWKVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4/c25-24(26,27)16-12-10-15(11-13-16)19-21(30)28-18-9-5-4-8-17(18)22(31)29(19)20(23(32)33)14-6-2-1-3-7-14/h1-13,19-20H,(H,28,30)(H,32,33).
What are the key properties of 2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid has a molecular weight of 454.40 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid is sourced from PubChem (CID 22046809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).