2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide

C37H40FN5O4 — CID 44535511

IUPAC2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5o4)N4CCN(c5ccc(F)cc5)CC4)CC3)c2c1
InChIInChI=1S/C37H40FN5O4/c1-46-29-10-11-32-31(23-29)30(12-15-39-32)33(44)24-41-16-13-27(14-17-41)40-37(45)36(35-22-25-4-2-3-5-34(25)47-35)43-20-18-42(19-21-43)28-8-6-26(38)7-9-28/h2-12,15,22-23,27,33,36,44H,13-14,16-21,24H2,1H3,(H,40,45)/t33-,36?/m0/s1
InChIKeyICIDSHHZAPVAKX-LUEXLKCISA-N
MW637.76 g/mol
LogP5.31
Rot. Bonds9

About 2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide

2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide (PubChem CID 44535511) has the molecular formula C37H40FN5O4 and a molecular weight of 637.76 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
PubChem CID44535511
Molecular FormulaC37H40FN5O4
Molecular Weight637.76 g/mol
Exact Mass637.31
IUPAC Name2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5o4)N4CCN(c5ccc(F)cc5)CC4)CC3)c2c1
InChIInChI=1S/C37H40FN5O4/c1-46-29-10-11-32-31(23-29)30(12-15-39-32)33(44)24-41-16-13-27(14-17-41)40-37(45)36(35-22-25-4-2-3-5-34(25)47-35)43-20-18-42(19-21-43)28-8-6-26(38)7-9-28/h2-12,15,22-23,27,33,36,44H,13-14,16-21,24H2,1H3,(H,40,45)/t33-,36?/m0/s1
InChIKeyICIDSHHZAPVAKX-LUEXLKCISA-N
XLogP5.31
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide (CID 44535511) is 2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5o4)N4CCN(c5ccc(F)cc5)CC4)CC3)c2c1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The InChIKey is ICIDSHHZAPVAKX-LUEXLKCISA-N. The full InChI is InChI=1S/C37H40FN5O4/c1-46-29-10-11-32-31(23-29)30(12-15-39-32)33(44)24-41-16-13-27(14-17-41)40-37(45)36(35-22-25-4-2-3-5-34(25)47-35)43-20-18-42(19-21-43)28-8-6-26(38)7-9-28/h2-12,15,22-23,27,33,36,44H,13-14,16-21,24H2,1H3,(H,40,45)/t33-,36?/m0/s1.
What are the key properties of 2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide has a molecular weight of 637.76 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 44535511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).