1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid

C26H21F3N4O3 — CID 67169024

About 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid

1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67169024) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 67169024
• Molecular Formula: C26H21F3N4O3
• Molecular Weight: 494.47 g/mol
• Exact Mass: 494.16
• IUPAC Name: 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3n[nH]c2-c2onc(-c3ccccc3)c2C(F)(F)F)C1
• InChI: InChI=1S/C26H21F3N4O3/c27-26(28,29)20-21(15-4-2-1-3-5-15)32-36-24(20)23-19-9-7-16-10-14(6-8-18(16)22(19)30-31-23)11-33-12-17(13-33)25(34)35/h1-6,8,10,17H,7,9,11-13H2,(H,30,31)(H,34,35)
• InChIKey: NOCZLXSAZCFIBP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 95.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67169024) is 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3n[nH]c2-c2onc(-c3ccccc3)c2C(F)(F)F)C1.

What is the InChIKey of 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is NOCZLXSAZCFIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c27-26(28,29)20-21(15-4-2-1-3-5-15)32-36-24(20)23-19-9-7-16-10-14(6-8-18(16)22(19)30-31-23)11-33-12-17(13-33)25(34)35/h1-6,8,10,17H,7,9,11-13H2,(H,30,31)(H,34,35).

What are the key properties of 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid?

1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 494.47 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydro-2H-benzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67169024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).