(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide

C31H28FN5O3 — CID 1463528

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide (PubChem CID 1463528) has the molecular formula C31H28FN5O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide
• PubChem CID: 1463528
• Molecular Formula: C31H28FN5O3
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.22
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide
• SMILES: COc1ccc(C)cc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccccc1)c1ccccc1F
• InChI: InChI=1S/C31H28FN5O3/c1-21-16-17-28(40-2)27(18-21)37(29(38)20-36-26-15-9-8-14-25(26)34-35-36)30(23-12-6-7-13-24(23)32)31(39)33-19-22-10-4-3-5-11-22/h3-18,30H,19-20H2,1-2H3,(H,33,39)/t30-/m1/s1
• InChIKey: ANYIPUVWPBHKST-SSEXGKCCSA-N
• XLogP: 4.98
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide (CID 1463528) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide is COc1ccc(C)cc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccccc1)c1ccccc1F.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide?

The InChIKey is ANYIPUVWPBHKST-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H28FN5O3/c1-21-16-17-28(40-2)27(18-21)37(29(38)20-36-26-15-9-8-14-25(26)34-35-36)30(23-12-6-7-13-24(23)32)31(39)33-19-22-10-4-3-5-11-22/h3-18,30H,19-20H2,1-2H3,(H,33,39)/t30-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide has a molecular weight of 537.60 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 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]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 1463528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).