2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid

C25H20F3N3O4 — CID 67171586

IUPAC2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc2c(c1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C25H20F3N3O4/c1-31(13-19(32)33)12-14-7-9-17-16(11-14)8-10-18-21(17)29-35-24(18)22-20(25(26,27)28)23(34-30-22)15-5-3-2-4-6-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,32,33)
InChIKeyVZUXLHXERLNCPS-UHFFFAOYSA-N
MW483.45 g/mol
LogP5.30
Rot. Bonds6

About 2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid

2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid (PubChem CID 67171586) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is 2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid
PubChem CID67171586
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC Name2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc2c(c1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C25H20F3N3O4/c1-31(13-19(32)33)12-14-7-9-17-16(11-14)8-10-18-21(17)29-35-24(18)22-20(25(26,27)28)23(34-30-22)15-5-3-2-4-6-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,32,33)
InChIKeyVZUXLHXERLNCPS-UHFFFAOYSA-N
XLogP5.30
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic 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-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid (CID 67171586) is 2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid is CN(CC(=O)O)Cc1ccc2c(c1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid?
The InChIKey is VZUXLHXERLNCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c1-31(13-19(32)33)12-14-7-9-17-16(11-14)8-10-18-21(17)29-35-24(18)22-20(25(26,27)28)23(34-30-22)15-5-3-2-4-6-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,32,33).
What are the key properties of 2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid?
2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid has a molecular weight of 483.45 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]amino]acetic acid is sourced from PubChem (CID 67171586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).