2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide

C27H27F3N6O2 — CID 3198503

About 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide

2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide (PubChem CID 3198503) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
• PubChem CID: 3198503
• Molecular Formula: C27H27F3N6O2
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.21
• IUPAC Name: 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
• SMILES: CC(C)CCNC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F3N6O2/c1-18(2)12-14-32-26(38)25(19-7-6-13-31-16-19)36(21-9-5-8-20(15-21)27(28,29)30)24(37)17-35-23-11-4-3-10-22(23)33-34-35/h3-11,13,15-16,18,25H,12,14,17H2,1-2H3,(H,32,38)
• InChIKey: KJHTYJKDXVFJQG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	4.78
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]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?

The IUPAC name of 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide (CID 3198503) is 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide.

What is the SMILES notation for 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?

The canonical SMILES for 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide is CC(C)CCNC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?

The InChIKey is KJHTYJKDXVFJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-18(2)12-14-32-26(38)25(19-7-6-13-31-16-19)36(21-9-5-8-20(15-21)27(28,29)30)24(37)17-35-23-11-4-3-10-22(23)33-34-35/h3-11,13,15-16,18,25H,12,14,17H2,1-2H3,(H,32,38).

What are the key properties of 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?

2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide has a molecular weight of 524.55 g/mol, XLogP of 4.78, 9 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]-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3198503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).