(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide

C28H28F3N5O3 — CID 98103370

About (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide

(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 98103370) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 98103370
• Molecular Formula: C28H28F3N5O3
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.21
• IUPAC Name: (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H28F3N5O3/c1-4-27(2,3)32-26(39)25(18-12-14-21(37)15-13-18)36(20-9-7-8-19(16-20)28(29,30)31)24(38)17-35-23-11-6-5-10-22(23)33-34-35/h5-16,25,37H,4,17H2,1-3H3,(H,32,39)/t25-/m1/s1
• InChIKey: OSUFSLHCFAYKKC-RUZDIDTESA-N
• XLogP: 5.24
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 98103370) is (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

What is the SMILES notation for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The canonical SMILES for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The InChIKey is OSUFSLHCFAYKKC-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-4-27(2,3)32-26(39)25(18-12-14-21(37)15-13-18)36(20-9-7-8-19(16-20)28(29,30)31)24(38)17-35-23-11-6-5-10-22(23)33-34-35/h5-16,25,37H,4,17H2,1-3H3,(H,32,39)/t25-/m1/s1.

What are the key properties of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 539.56 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 98103370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).