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

C26H24F3N3O5 — CID 123958195

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

2-[4-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 123958195) has the molecular formula C26H24F3N3O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 123958195
• Molecular Formula: C26H24F3N3O5
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.17
• IUPAC Name: 2-[4-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(c1ccc(OCC2CC2)cc1)C1CCC(Cn2nnc3ccc(C(F)(F)F)cc3c2=O)C1C(=O)O
• InChI: InChI=1S/C26H24F3N3O5/c27-26(28,29)17-6-10-21-20(11-17)24(34)32(31-30-21)12-16-5-9-19(22(16)25(35)36)23(33)15-3-7-18(8-4-15)37-13-14-1-2-14/h3-4,6-8,10-11,14,16,19,22H,1-2,5,9,12-13H2,(H,35,36)
• InChIKey: ZBCWHBFFDDNBQC-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (CID 123958195) is 2-[4-(cyclopropylmethoxy)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-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[4-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is O=C(c1ccc(OCC2CC2)cc1)C1CCC(Cn2nnc3ccc(C(F)(F)F)cc3c2=O)C1C(=O)O.

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

The InChIKey is ZBCWHBFFDDNBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5/c27-26(28,29)17-6-10-21-20(11-17)24(34)32(31-30-21)12-16-5-9-19(22(16)25(35)36)23(33)15-3-7-18(8-4-15)37-13-14-1-2-14/h3-4,6-8,10-11,14,16,19,22H,1-2,5,9,12-13H2,(H,35,36).

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

2-[4-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 515.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123958195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).