N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide

C35H48N4O5 — CID 176983215

About N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide (PubChem CID 176983215) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide
• PubChem CID: 176983215
• Molecular Formula: C35H48N4O5
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.36
• IUPAC Name: N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide
• SMILES: COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCC(O)CC5)(OC)CC4)cc3)C2(C)C)ccc1C#N
• InChI: InChI=1S/C35H48N4O5/c1-33(2)31(34(3,4)32(33)44-28-12-9-25(22-36)29(21-28)42-5)37-30(41)24-7-10-26(11-8-24)39-19-15-35(43-6,16-20-39)23-38-17-13-27(40)14-18-38/h7-12,21,27,31-32,40H,13-20,23H2,1-6H3,(H,37,41)
• InChIKey: IGHAWUQUOFKYGH-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 107.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide?

The IUPAC name of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide (CID 176983215) is N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide.

What is the SMILES notation for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide?

The canonical SMILES for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide is COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCC(O)CC5)(OC)CC4)cc3)C2(C)C)ccc1C#N.

What is the InChIKey of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide?

The InChIKey is IGHAWUQUOFKYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O5/c1-33(2)31(34(3,4)32(33)44-28-12-9-25(22-36)29(21-28)42-5)37-30(41)24-7-10-26(11-8-24)39-19-15-35(43-6,16-20-39)23-38-17-13-27(40)14-18-38/h7-12,21,27,31-32,40H,13-20,23H2,1-6H3,(H,37,41).

What are the key properties of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide?

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide has a molecular weight of 604.79 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide is sourced from PubChem (CID 176983215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).