2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide

C29H30FN5O3 — CID 3197917

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide (PubChem CID 3197917) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide
• PubChem CID: 3197917
• Molecular Formula: C29H30FN5O3
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide
• SMILES: COc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C29H30FN5O3/c1-38-26-18-10-9-17-25(26)35(27(36)19-34-24-16-8-7-15-23(24)32-33-34)28(21-13-5-6-14-22(21)30)29(37)31-20-11-3-2-4-12-20/h5-10,13-18,20,28H,2-4,11-12,19H2,1H3,(H,31,37)
• InChIKey: HMTNYAJTNDVRFD-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide (CID 3197917) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide is COc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCCC1)c1ccccc1F.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide?

The InChIKey is HMTNYAJTNDVRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-38-26-18-10-9-17-25(26)35(27(36)19-34-24-16-8-7-15-23(24)32-33-34)28(21-13-5-6-14-22(21)30)29(37)31-20-11-3-2-4-12-20/h5-10,13-18,20,28H,2-4,11-12,19H2,1H3,(H,31,37).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide has a molecular weight of 515.59 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 3197917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).