1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid

C25H18F3N3O4 — CID 67171285

IUPAC1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)Cc2c-3noc2-c2noc(-c3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C25H18F3N3O4/c26-25(27,28)19-21(30-34-22(19)14-4-2-1-3-5-14)23-18-9-15-8-13(6-7-17(15)20(18)29-35-23)10-31-11-16(12-31)24(32)33/h1-8,16H,9-12H2,(H,32,33)
InChIKeyAKIDTLCTKBRPRC-UHFFFAOYSA-N
MW481.43 g/mol
LogP5.10
Rot. Bonds5

About 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid

1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67171285) has the molecular formula C25H18F3N3O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67171285
Molecular FormulaC25H18F3N3O4
Molecular Weight481.43 g/mol
Exact Mass481.12
IUPAC Name1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)Cc2c-3noc2-c2noc(-c3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C25H18F3N3O4/c26-25(27,28)19-21(30-34-22(19)14-4-2-1-3-5-14)23-18-9-15-8-13(6-7-17(15)20(18)29-35-23)10-31-11-16(12-31)24(32)33/h1-8,16H,9-12H2,(H,32,33)
InChIKeyAKIDTLCTKBRPRC-UHFFFAOYSA-N
XLogP5.10
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid (CID 67171285) is 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(c2)Cc2c-3noc2-c2noc(-c3ccccc3)c2C(F)(F)F)C1.
What is the InChIKey of 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is AKIDTLCTKBRPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4/c26-25(27,28)19-21(30-34-22(19)14-4-2-1-3-5-14)23-18-9-15-8-13(6-7-17(15)20(18)29-35-23)10-31-11-16(12-31)24(32)33/h1-8,16H,9-12H2,(H,32,33).
What are the key properties of 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 481.43 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4H-indeno[1,2-c][1,2]oxazol-6-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67171285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).