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

C29H30FN5O3 — CID 25455892

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

(2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide (PubChem CID 25455892) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 25455892
• Molecular Formula: C29H30FN5O3
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.23
• IUPAC Name: (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
• SMILES: CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H30FN5O3/c1-19(2)16-17-31-29(38)28(22-8-12-23(30)13-9-22)35(24-14-10-21(11-15-24)20(3)36)27(37)18-34-26-7-5-4-6-25(26)32-33-34/h4-15,19,28H,16-18H2,1-3H3,(H,31,38)/t28-/m1/s1
• InChIKey: BQOOSLPYORTHFV-MUUNZHRXSA-N
• XLogP: 4.71
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide (CID 25455892) is (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide.

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

The canonical SMILES for (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide is CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(F)cc2)cc1.

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

The InChIKey is BQOOSLPYORTHFV-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-19(2)16-17-31-29(38)28(22-8-12-23(30)13-9-22)35(24-14-10-21(11-15-24)20(3)36)27(37)18-34-26-7-5-4-6-25(26)32-33-34/h4-15,19,28H,16-18H2,1-3H3,(H,31,38)/t28-/m1/s1.

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

(2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 515.59 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 25455892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).