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

C28H28FN5O3 — CID 25312827

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 25312827) 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]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25312827
• Molecular Formula: C28H28FN5O3
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H28FN5O3/c1-19-8-14-22(15-9-19)34(26(35)18-33-25-7-3-2-6-24(25)31-32-33)27(20-10-12-21(29)13-11-20)28(36)30-17-23-5-4-16-37-23/h2-3,6-15,23,27H,4-5,16-18H2,1H3,(H,30,36)/t23-,27-/m1/s1
• InChIKey: SILYZBCPJRMOHB-YIXXDRMTSA-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]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 25312827) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-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]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1.

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

The InChIKey is SILYZBCPJRMOHB-YIXXDRMTSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-19-8-14-22(15-9-19)34(26(35)18-33-25-7-3-2-6-24(25)31-32-33)27(20-10-12-21(29)13-11-20)28(36)30-17-23-5-4-16-37-23/h2-3,6-15,23,27H,4-5,16-18H2,1H3,(H,30,36)/t23-,27-/m1/s1.

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-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]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25312827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).