(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide

C31H28FN5O3 — CID 1463595

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide (PubChem CID 1463595) 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]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide
• PubChem CID: 1463595
• Molecular Formula: C31H28FN5O3
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.22
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)cc1
• InChI: InChI=1S/C31H28FN5O3/c1-2-40-26-17-15-23(16-18-26)30(31(39)33-20-22-9-4-3-5-10-22)37(25-12-8-11-24(32)19-25)29(38)21-36-28-14-7-6-13-27(28)34-35-36/h3-19,30H,2,20-21H2,1H3,(H,33,39)/t30-/m1/s1
• InChIKey: CBGWSELNBPBWFK-SSEXGKCCSA-N
• XLogP: 5.06
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	5.06
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]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide (CID 1463595) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide is CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)cc1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide?

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

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide has a molecular weight of 537.60 g/mol, XLogP of 5.06, 10 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]-3-fluoroanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 1463595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).