N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide

C38H49N7O3 — CID 175838783

About N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 175838783) has the molecular formula C38H49N7O3 and a molecular weight of 651.86 g/mol. Its IUPAC name is N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 175838783
• Molecular Formula: C38H49N7O3
• Molecular Weight: 651.86 g/mol
• Exact Mass: 651.39
• IUPAC Name: N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide
• SMILES: COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cnc(C)nc6)CC5)CC4)cc3)C2(C)C)ccc1C#N
• InChI: InChI=1S/C38H49N7O3/c1-26-40-23-31(24-41-26)45-19-17-43(18-20-45)25-27-13-15-44(16-14-27)30-10-7-28(8-11-30)34(46)42-35-37(2,3)36(38(35,4)5)48-32-12-9-29(22-39)33(21-32)47-6/h7-12,21,23-24,27,35-36H,13-20,25H2,1-6H3,(H,42,46)
• InChIKey: DVHXBRWSXFVATE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 106.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.86
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide?

The IUPAC name of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide (CID 175838783) is N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide.

What is the SMILES notation for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide?

The canonical SMILES for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide is COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cnc(C)nc6)CC5)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-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide?

The InChIKey is DVHXBRWSXFVATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N7O3/c1-26-40-23-31(24-41-26)45-19-17-43(18-20-45)25-27-13-15-44(16-14-27)30-10-7-28(8-11-30)34(46)42-35-37(2,3)36(38(35,4)5)48-32-12-9-29(22-39)33(21-32)47-6/h7-12,21,23-24,27,35-36H,13-20,25H2,1-6H3,(H,42,46).

What are the key properties of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide?

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 651.86 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 175838783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).