tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate

C38H51Cl2N5O5 — CID 54569063

About tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate

tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate (PubChem CID 54569063) has the molecular formula C38H51Cl2N5O5 and a molecular weight of 728.76 g/mol. Its IUPAC name is tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate.

Molecular Properties

• Compound Name: tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate
• PubChem CID: 54569063
• Molecular Formula: C38H51Cl2N5O5
• Molecular Weight: 728.76 g/mol
• Exact Mass: 727.33
• IUPAC Name: tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate
• SMILES: CCCCCCCCCCCCCCOC(=O)c1cc(Cl)c(-n2[nH]c(NC(=O)c3cccc(NC(C)=O)c3)c(N3CCCCC3)c2=O)c(Cl)c1
• InChI: InChI=1S/C38H51Cl2N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-50-38(49)29-25-31(39)33(32(40)26-29)45-37(48)34(44-21-15-14-16-22-44)35(43-45)42-36(47)28-19-18-20-30(24-28)41-27(2)46/h18-20,24-26,43H,3-17,21-23H2,1-2H3,(H,41,46)(H,42,47)
• InChIKey: ZVYGCGUXZCNSJW-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 125.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.76
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate?

The IUPAC name of tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate (CID 54569063) is tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate.

What is the SMILES notation for tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate?

The canonical SMILES for tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate is CCCCCCCCCCCCCCOC(=O)c1cc(Cl)c(-n2[nH]c(NC(=O)c3cccc(NC(C)=O)c3)c(N3CCCCC3)c2=O)c(Cl)c1.

What is the InChIKey of tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate?

The InChIKey is ZVYGCGUXZCNSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51Cl2N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-50-38(49)29-25-31(39)33(32(40)26-29)45-37(48)34(44-21-15-14-16-22-44)35(43-45)42-36(47)28-19-18-20-30(24-28)41-27(2)46/h18-20,24-26,43H,3-17,21-23H2,1-2H3,(H,41,46)(H,42,47).

What are the key properties of tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate?

tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate has a molecular weight of 728.76 g/mol, XLogP of 9.53, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate is sourced from PubChem (CID 54569063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).