(2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide

C29H25FN6O3 — CID 25450088

About (2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide

(2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide (PubChem CID 25450088) has the molecular formula C29H25FN6O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide
• PubChem CID: 25450088
• Molecular Formula: C29H25FN6O3
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.20
• IUPAC Name: (2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)n2)o1
• InChI: InChI=1S/C29H25FN6O3/c1-20-12-17-25(39-20)28-32-34-35(33-28)19-26(37)36(24-10-6-3-7-11-24)27(22-13-15-23(30)16-14-22)29(38)31-18-21-8-4-2-5-9-21/h2-17,27H,18-19H2,1H3,(H,31,38)/t27-/m0/s1
• InChIKey: WPVOZDLDIQHMBL-MHZLTWQESA-N
• XLogP: 4.47
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide?

The IUPAC name of (2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide (CID 25450088) is (2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide.

What is the SMILES notation for (2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide?

The canonical SMILES for (2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide is Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)n2)o1.

What is the InChIKey of (2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide?

The InChIKey is WPVOZDLDIQHMBL-MHZLTWQESA-N. The full InChI is InChI=1S/C29H25FN6O3/c1-20-12-17-25(39-20)28-32-34-35(33-28)19-26(37)36(24-10-6-3-7-11-24)27(22-13-15-23(30)16-14-22)29(38)31-18-21-8-4-2-5-9-21/h2-17,27H,18-19H2,1H3,(H,31,38)/t27-/m0/s1.

What are the key properties of (2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide?

(2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide has a molecular weight of 524.56 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide is sourced from PubChem (CID 25450088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).