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

C28H28FN5O4 — CID 25314252

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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 25314252) 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-methoxyanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25314252
• Molecular Formula: C28H28FN5O4
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.21
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1
• InChI: InChI=1S/C28H28FN5O4/c1-37-20-14-12-19(13-15-20)34(26(35)18-33-25-11-5-4-10-24(25)31-32-33)27(22-8-2-3-9-23(22)29)28(36)30-17-21-7-6-16-38-21/h2-5,8-15,21,27H,6-7,16-18H2,1H3,(H,30,36)/t21-,27+/m1/s1
• InChIKey: KPBPAIUDBLUTHE-ZBLYBZFDSA-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-methoxyanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 25314252) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1.

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

The InChIKey is KPBPAIUDBLUTHE-ZBLYBZFDSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-37-20-14-12-19(13-15-20)34(26(35)18-33-25-11-5-4-10-24(25)31-32-33)27(22-8-2-3-9-23(22)29)28(36)30-17-21-7-6-16-38-21/h2-5,8-15,21,27H,6-7,16-18H2,1H3,(H,30,36)/t21-,27+/m1/s1.

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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(2-fluorophenyl)-N-[[(2R)-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-methoxyanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25314252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).