(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide

C31H28FN5O3 — CID 1463507

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide (PubChem CID 1463507) has the molecular formula C31H28FN5O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide
• PubChem CID: 1463507
• Molecular Formula: C31H28FN5O3
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.22
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide
• SMILES: COc1cccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccccc2)c2ccccc2F)c1
• InChI: InChI=1S/C31H28FN5O3/c1-40-24-13-9-12-23(18-24)20-36(29(38)21-37-28-17-8-7-16-27(28)34-35-37)30(25-14-5-6-15-26(25)32)31(39)33-19-22-10-3-2-4-11-22/h2-18,30H,19-21H2,1H3,(H,33,39)/t30-/m1/s1
• InChIKey: NMHIUEUXRSQBOY-SSEXGKCCSA-N
• XLogP: 4.67
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide (CID 1463507) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide is COc1cccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccccc2)c2ccccc2F)c1.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide?

The InChIKey is NMHIUEUXRSQBOY-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H28FN5O3/c1-40-24-13-9-12-23(18-24)20-36(29(38)21-37-28-17-8-7-16-27(28)34-35-37)30(25-14-5-6-15-26(25)32)31(39)33-19-22-10-3-2-4-11-22/h2-18,30H,19-21H2,1H3,(H,33,39)/t30-/m1/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide has a molecular weight of 537.60 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-benzyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 1463507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).