(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide

C27H27F2N5O2 — CID 25455867

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide (PubChem CID 25455867) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 25455867
• Molecular Formula: C27H27F2N5O2
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.21
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
• SMILES: CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F
• InChI: InChI=1S/C27H27F2N5O2/c1-18(2)15-16-30-27(36)26(19-11-13-20(28)14-12-19)34(23-9-5-3-7-21(23)29)25(35)17-33-24-10-6-4-8-22(24)31-32-33/h3-14,18,26H,15-17H2,1-2H3,(H,30,36)/t26-/m0/s1
• InChIKey: YOLALTQDLJXVLZ-SANMLTNESA-N
• XLogP: 4.65
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide (CID 25455867) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?

The InChIKey is YOLALTQDLJXVLZ-SANMLTNESA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-18(2)15-16-30-27(36)26(19-11-13-20(28)14-12-19)34(23-9-5-3-7-21(23)29)25(35)17-33-24-10-6-4-8-22(24)31-32-33/h3-14,18,26H,15-17H2,1-2H3,(H,30,36)/t26-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 491.54 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 25455867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).