(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C28H28FN5O4 — CID 40965154

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 40965154) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 40965154
• Molecular Formula: C28H28FN5O4
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.21
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H28FN5O4/c1-37-22-14-8-19(9-15-22)27(28(36)30-17-23-5-4-16-38-23)34(21-12-10-20(29)11-13-21)26(35)18-33-25-7-3-2-6-24(25)31-32-33/h2-3,6-15,23,27H,4-5,16-18H2,1H3,(H,30,36)/t23-,27-/m0/s1
• InChIKey: ZWHNMPYSIWIFIW-HOFKKMOUSA-N
• XLogP: 3.65
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 40965154) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is ZWHNMPYSIWIFIW-HOFKKMOUSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-37-22-14-8-19(9-15-22)27(28(36)30-17-23-5-4-16-38-23)34(21-12-10-20(29)11-13-21)26(35)18-33-25-7-3-2-6-24(25)31-32-33/h2-3,6-15,23,27H,4-5,16-18H2,1H3,(H,30,36)/t23-,27-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 517.56 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 40965154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).