2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide

C29H30FN5O5 — CID 3191707

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191707) has the molecular formula C29H30FN5O5 and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3191707
• Molecular Formula: C29H30FN5O5
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.22
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2ccccc2F)c(OC)c1
• InChI: InChI=1S/C29H30FN5O5/c1-38-19-13-14-25(26(16-19)39-2)35(27(36)18-34-24-12-6-5-11-23(24)32-33-34)28(21-9-3-4-10-22(21)30)29(37)31-17-20-8-7-15-40-20/h3-6,9-14,16,20,28H,7-8,15,17-18H2,1-2H3,(H,31,37)
• InChIKey: WFIXVALYCLEOSO-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191707) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2ccccc2F)c(OC)c1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is WFIXVALYCLEOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O5/c1-38-19-13-14-25(26(16-19)39-2)35(27(36)18-34-24-12-6-5-11-23(24)32-33-34)28(21-9-3-4-10-22(21)30)29(37)31-17-20-8-7-15-40-20/h3-6,9-14,16,20,28H,7-8,15,17-18H2,1-2H3,(H,31,37).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 547.59 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).