2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid

C27H26F3N3O5 — CID 126482078

About 2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid

2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 126482078) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 126482078
• Molecular Formula: C27H26F3N3O5
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.18
• IUPAC Name: 2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(c1ccc(OCC2CCC2)cc1)C1CCC(Cn2nnc3ccc(C(F)(F)F)cc3c2=O)C1C(=O)O
• InChI: InChI=1S/C27H26F3N3O5/c28-27(29,30)18-7-11-22-21(12-18)25(35)33(32-31-22)13-17-6-10-20(23(17)26(36)37)24(34)16-4-8-19(9-5-16)38-14-15-2-1-3-15/h4-5,7-9,11-12,15,17,20,23H,1-3,6,10,13-14H2,(H,36,37)
• InChIKey: LHCALWSDMBJDEP-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (CID 126482078) is 2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is O=C(c1ccc(OCC2CCC2)cc1)C1CCC(Cn2nnc3ccc(C(F)(F)F)cc3c2=O)C1C(=O)O.

What is the InChIKey of 2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

The InChIKey is LHCALWSDMBJDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c28-27(29,30)18-7-11-22-21(12-18)25(35)33(32-31-22)13-17-6-10-20(23(17)26(36)37)24(34)16-4-8-19(9-5-16)38-14-15-2-1-3-15/h4-5,7-9,11-12,15,17,20,23H,1-3,6,10,13-14H2,(H,36,37).

What are the key properties of 2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 529.52 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 126482078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).