N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide

C32H39ClN6O4 — CID 177295489

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide (PubChem CID 177295489) has the molecular formula C32H39ClN6O4 and a molecular weight of 607.15 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide
• PubChem CID: 177295489
• Molecular Formula: C32H39ClN6O4
• Molecular Weight: 607.15 g/mol
• Exact Mass: 606.27
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C32H39ClN6O4/c1-31(2)29(32(3,4)30(31)43-24-16-15-23(19-34)25(33)18-24)35-28(41)22-13-11-21(12-14-22)26-20-39(38-36-26)17-9-7-5-6-8-10-27(40)37-42/h11-16,18,20,29-30,42H,5-10,17H2,1-4H3,(H,35,41)(H,37,40)
• InChIKey: RZGZCIRIJMKEJM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 142.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.15
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide (CID 177295489) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide is CC1(C)C(NC(=O)c2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide?

The InChIKey is RZGZCIRIJMKEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O4/c1-31(2)29(32(3,4)30(31)43-24-16-15-23(19-34)25(33)18-24)35-28(41)22-13-11-21(12-14-22)26-20-39(38-36-26)17-9-7-5-6-8-10-27(40)37-42/h11-16,18,20,29-30,42H,5-10,17H2,1-4H3,(H,35,41)(H,37,40).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide has a molecular weight of 607.15 g/mol, XLogP of 5.93, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide is sourced from PubChem (CID 177295489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).