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

C28H27F2N5O3 — CID 25314310

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 25314310) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25314310
• Molecular Formula: C28H27F2N5O3
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.21
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C28H27F2N5O3/c29-20-13-11-19(12-14-20)17-34(26(36)18-35-25-10-4-3-9-24(25)32-33-35)27(22-7-1-2-8-23(22)30)28(37)31-16-21-6-5-15-38-21/h1-4,7-14,21,27H,5-6,15-18H2,(H,31,37)/t21-,27-/m0/s1
• InChIKey: FQMPVHGWGSQFFA-IDISGSTGSA-N
• XLogP: 3.77
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 25314310) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21.

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

The InChIKey is FQMPVHGWGSQFFA-IDISGSTGSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c29-20-13-11-19(12-14-20)17-34(26(36)18-35-25-10-4-3-9-24(25)32-33-35)27(22-7-1-2-8-23(22)30)28(37)31-16-21-6-5-15-38-21/h1-4,7-14,21,27H,5-6,15-18H2,(H,31,37)/t21-,27-/m0/s1.

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 519.55 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25314310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).