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

C35H48N4O4 — CID 176982883

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

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide (PubChem CID 176982883) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide
• PubChem CID: 176982883
• Molecular Formula: C35H48N4O4
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.37
• IUPAC Name: N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide
• SMILES: COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CC[C@@H](CN5CCC(O)CC5)[C@@H](C)C4)cc3)C2(C)C)ccc1C#N
• InChI: InChI=1S/C35H48N4O4/c1-23-21-39(18-13-26(23)22-38-16-14-28(40)15-17-38)27-10-7-24(8-11-27)31(41)37-32-34(2,3)33(35(32,4)5)43-29-12-9-25(20-36)30(19-29)42-6/h7-12,19,23,26,28,32-33,40H,13-18,21-22H2,1-6H3,(H,37,41)/t23-,26-,32?,33?/m0/s1
• InChIKey: FCYCUFXXLACBRG-DZWPRWSVSA-N
• XLogP: 5.10
• TPSA: 98.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide (CID 176982883) is N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide.

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

The canonical SMILES for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide is COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CC[C@@H](CN5CCC(O)CC5)[C@@H](C)C4)cc3)C2(C)C)ccc1C#N.

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

The InChIKey is FCYCUFXXLACBRG-DZWPRWSVSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-23-21-39(18-13-26(23)22-38-16-14-28(40)15-17-38)27-10-7-24(8-11-27)31(41)37-32-34(2,3)33(35(32,4)5)43-29-12-9-25(20-36)30(19-29)42-6/h7-12,19,23,26,28,32-33,40H,13-18,21-22H2,1-6H3,(H,37,41)/t23-,26-,32?,33?/m0/s1.

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

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide has a molecular weight of 588.79 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide is sourced from PubChem (CID 176982883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).