N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide

C35H37FN4O5S — CID 71711746

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide (PubChem CID 71711746) has the molecular formula C35H37FN4O5S and a molecular weight of 644.77 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
• PubChem CID: 71711746
• Molecular Formula: C35H37FN4O5S
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.25
• IUPAC Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
• SMILES: CS(=O)(=O)c1ccc(CN2CC[C@@H](Oc3ccc4oc(C(=O)NC5CCN(Cc6ccc(C#N)cc6)CC5)cc4c3)[C@H](F)C2)cc1
• InChI: InChI=1S/C35H37FN4O5S/c1-46(42,43)30-9-6-26(7-10-30)22-40-17-14-33(31(36)23-40)44-29-8-11-32-27(18-29)19-34(45-32)35(41)38-28-12-15-39(16-13-28)21-25-4-2-24(20-37)3-5-25/h2-11,18-19,28,31,33H,12-17,21-23H2,1H3,(H,38,41)/t31-,33-/m1/s1
• InChIKey: RBWCDGMBCQTLQA-ZQWAWDFXSA-N
• XLogP: 5.09
• TPSA: 115.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide (CID 71711746) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide is CS(=O)(=O)c1ccc(CN2CC[C@@H](Oc3ccc4oc(C(=O)NC5CCN(Cc6ccc(C#N)cc6)CC5)cc4c3)[C@H](F)C2)cc1.

What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?

The InChIKey is RBWCDGMBCQTLQA-ZQWAWDFXSA-N. The full InChI is InChI=1S/C35H37FN4O5S/c1-46(42,43)30-9-6-26(7-10-30)22-40-17-14-33(31(36)23-40)44-29-8-11-32-27(18-29)19-34(45-32)35(41)38-28-12-15-39(16-13-28)21-25-4-2-24(20-37)3-5-25/h2-11,18-19,28,31,33H,12-17,21-23H2,1H3,(H,38,41)/t31-,33-/m1/s1.

What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide has a molecular weight of 644.77 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R,4R)-3-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71711746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).