N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide

C29H34ClN5O3 — CID 140860999

About N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide (PubChem CID 140860999) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide
• PubChem CID: 140860999
• Molecular Formula: C29H34ClN5O3
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.24
• IUPAC Name: N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(-n4cc(CCCCCO)nn4)cc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C29H34ClN5O3/c1-28(2)26(29(3,4)27(28)38-22-14-15-24(31-5)23(30)17-22)32-25(37)19-10-12-21(13-11-19)35-18-20(33-34-35)9-7-6-8-16-36/h10-15,17-18,26-27,36H,6-9,16H2,1-4H3,(H,32,37)
• InChIKey: GPHJDKMPCGDKCH-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 93.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide (CID 140860999) is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(-n4cc(CCCCCO)nn4)cc3)C2(C)C)cc1Cl.

What is the InChIKey of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide?

The InChIKey is GPHJDKMPCGDKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-28(2)26(29(3,4)27(28)38-22-14-15-24(31-5)23(30)17-22)32-25(37)19-10-12-21(13-11-19)35-18-20(33-34-35)9-7-6-8-16-36/h10-15,17-18,26-27,36H,6-9,16H2,1-4H3,(H,32,37).

What are the key properties of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide?

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide has a molecular weight of 536.08 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide is sourced from PubChem (CID 140860999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).