3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride

C29H25ClF3N3O3 — CID 158351570

About 3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride

3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride (PubChem CID 158351570) has the molecular formula C29H25ClF3N3O3 and a molecular weight of 555.98 g/mol. Its IUPAC name is 3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
• PubChem CID: 158351570
• Molecular Formula: C29H25ClF3N3O3
• Molecular Weight: 555.98 g/mol
• Exact Mass: 555.15
• IUPAC Name: 3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
• SMILES: Cc1cc(-c2nc(-c3ccc4c(c3)CCC4NC3CC(C(=O)O)C3)no2)ccc1-c1c(F)ccc(F)c1F.Cl
• InChI: InChI=1S/C29H24F3N3O3.ClH/c1-14-10-17(3-5-20(14)25-22(30)7-8-23(31)26(25)32)28-34-27(35-38-28)16-2-6-21-15(11-16)4-9-24(21)33-19-12-18(13-19)29(36)37;/h2-3,5-8,10-11,18-19,24,33H,4,9,12-13H2,1H3,(H,36,37);1H
• InChIKey: LNKUIJGFYCPIIV-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.98
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?

The IUPAC name of 3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride (CID 158351570) is 3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride is Cc1cc(-c2nc(-c3ccc4c(c3)CCC4NC3CC(C(=O)O)C3)no2)ccc1-c1c(F)ccc(F)c1F.Cl.

What is the InChIKey of 3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?

The InChIKey is LNKUIJGFYCPIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3.ClH/c1-14-10-17(3-5-20(14)25-22(30)7-8-23(31)26(25)32)28-34-27(35-38-28)16-2-6-21-15(11-16)4-9-24(21)33-19-12-18(13-19)29(36)37;/h2-3,5-8,10-11,18-19,24,33H,4,9,12-13H2,1H3,(H,36,37);1H.

What are the key properties of 3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?

3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride has a molecular weight of 555.98 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-[3-methyl-4-(2,3,6-trifluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 158351570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).