N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide

C29H37FN6O4 — CID 3174839

About N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide

N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide (PubChem CID 3174839) has the molecular formula C29H37FN6O4 and a molecular weight of 552.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 3174839
• Molecular Formula: C29H37FN6O4
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.29
• IUPAC Name: N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
• SMILES: CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
• InChI: InChI=1S/C29H37FN6O4/c1-3-40-19-7-18-35(26(37)20-36-33-28(32-34-36)22-12-16-25(39-2)17-13-22)27(21-10-14-23(30)15-11-21)29(38)31-24-8-5-4-6-9-24/h10-17,24,27H,3-9,18-20H2,1-2H3,(H,31,38)
• InChIKey: XXVBXXLSVZSKEI-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide (CID 3174839) is N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide is CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1.

What is the InChIKey of N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide?

The InChIKey is XXVBXXLSVZSKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4/c1-3-40-19-7-18-35(26(37)20-36-33-28(32-34-36)22-12-16-25(39-2)17-13-22)27(21-10-14-23(30)15-11-21)29(38)31-24-8-5-4-6-9-24/h10-17,24,27H,3-9,18-20H2,1-2H3,(H,31,38).

What are the key properties of N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide?

N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 552.65 g/mol, XLogP of 3.93, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3174839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).