N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide

C26H34ClN3O3 — CID 134414366

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide (PubChem CID 134414366) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide
• PubChem CID: 134414366
• Molecular Formula: C26H34ClN3O3
• Molecular Weight: 472.03 g/mol
• Exact Mass: 471.23
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide
• SMILES: CC1(C)C(NC(=O)C2CC(N3CCC(C=O)CC3)C2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C26H34ClN3O3/c1-25(2)23(26(3,4)24(25)33-20-6-5-17(14-28)21(27)13-20)29-22(32)18-11-19(12-18)30-9-7-16(15-31)8-10-30/h5-6,13,15-16,18-19,23-24H,7-12H2,1-4H3,(H,29,32)
• InChIKey: ZMNWXOLVMMRWRW-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.03
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide (CID 134414366) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide is CC1(C)C(NC(=O)C2CC(N3CCC(C=O)CC3)C2)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]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide?

The InChIKey is ZMNWXOLVMMRWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-25(2)23(26(3,4)24(25)33-20-6-5-17(14-28)21(27)13-20)29-22(32)18-11-19(12-18)30-9-7-16(15-31)8-10-30/h5-6,13,15-16,18-19,23-24H,7-12H2,1-4H3,(H,29,32).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide has a molecular weight of 472.03 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 134414366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).