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

C28H28FN5O3 — CID 25312299

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 25312299) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25312299
• Molecular Formula: C28H28FN5O3
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1
• InChI: InChI=1S/C28H28FN5O3/c1-19-7-2-4-10-24(19)34(26(35)18-33-25-11-5-3-9-23(25)31-32-33)27(20-12-14-21(29)15-13-20)28(36)30-17-22-8-6-16-37-22/h2-5,7,9-15,22,27H,6,8,16-18H2,1H3,(H,30,36)/t22-,27-/m1/s1
• InChIKey: VYXDVVHYPRUKBX-AJTFRIOCSA-N
• XLogP: 3.95
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	3.95
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-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 25312299) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1.

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

The InChIKey is VYXDVVHYPRUKBX-AJTFRIOCSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-19-7-2-4-10-24(19)34(26(35)18-33-25-11-5-3-9-23(25)31-32-33)27(20-12-14-21(29)15-13-20)28(36)30-17-22-8-6-16-37-22/h2-5,7,9-15,22,27H,6,8,16-18H2,1H3,(H,30,36)/t22-,27-/m1/s1.

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 501.56 g/mol, XLogP of 3.95, 8 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-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25312299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).