N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide

C33H39FN4O4 — CID 3197371

About N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide

N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide (PubChem CID 3197371) has the molecular formula C33H39FN4O4 and a molecular weight of 574.70 g/mol. Its IUPAC name is N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide.

Molecular Properties

• Compound Name: N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
• PubChem CID: 3197371
• Molecular Formula: C33H39FN4O4
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.30
• IUPAC Name: N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
• SMILES: CCCCOc1ccc(N(C(=O)CCCC(=O)Nc2ccccn2)C(C(=O)NC2CCCC2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C33H39FN4O4/c1-2-3-23-42-28-20-18-27(19-21-28)38(31(40)13-8-12-30(39)37-29-11-6-7-22-35-29)32(24-14-16-25(34)17-15-24)33(41)36-26-9-4-5-10-26/h6-7,11,14-22,26,32H,2-5,8-10,12-13,23H2,1H3,(H,36,41)(H,35,37,39)
• InChIKey: WCZNEUULQJJNPG-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?

The IUPAC name of N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide (CID 3197371) is N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide.

What is the SMILES notation for N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?

The canonical SMILES for N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide is CCCCOc1ccc(N(C(=O)CCCC(=O)Nc2ccccn2)C(C(=O)NC2CCCC2)c2ccc(F)cc2)cc1.

What is the InChIKey of N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?

The InChIKey is WCZNEUULQJJNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O4/c1-2-3-23-42-28-20-18-27(19-21-28)38(31(40)13-8-12-30(39)37-29-11-6-7-22-35-29)32(24-14-16-25(34)17-15-24)33(41)36-26-9-4-5-10-26/h6-7,11,14-22,26,32H,2-5,8-10,12-13,23H2,1H3,(H,36,41)(H,35,37,39).

What are the key properties of N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?

N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide has a molecular weight of 574.70 g/mol, XLogP of 6.34, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 3197371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).