N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide

C23H25FN2O5S — CID 11503550

IUPACN-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide
SMILESCOc1ccc(C2CCN(S(=O)(=O)CC(C#Cc3ccc(F)cc3)N(O)C=O)CC2)cc1
InChIInChI=1S/C23H25FN2O5S/c1-31-23-10-5-19(6-11-23)20-12-14-25(15-13-20)32(29,30)16-22(26(28)17-27)9-4-18-2-7-21(24)8-3-18/h2-3,5-8,10-11,17,20,22,28H,12-16H2,1H3
InChIKeyCNGKHQIDAVWMDE-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.61
Rot. Bonds7

About N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide

N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide (PubChem CID 11503550) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide
PubChem CID11503550
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC NameN-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide
SMILESCOc1ccc(C2CCN(S(=O)(=O)CC(C#Cc3ccc(F)cc3)N(O)C=O)CC2)cc1
InChIInChI=1S/C23H25FN2O5S/c1-31-23-10-5-19(6-11-23)20-12-14-25(15-13-20)32(29,30)16-22(26(28)17-27)9-4-18-2-7-21(24)8-3-18/h2-3,5-8,10-11,17,20,22,28H,12-16H2,1H3
InChIKeyCNGKHQIDAVWMDE-UHFFFAOYSA-N
XLogP2.61
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide (CID 11503550) is N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide is COc1ccc(C2CCN(S(=O)(=O)CC(C#Cc3ccc(F)cc3)N(O)C=O)CC2)cc1.
What is the InChIKey of N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide?
The InChIKey is CNGKHQIDAVWMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c1-31-23-10-5-19(6-11-23)20-12-14-25(15-13-20)32(29,30)16-22(26(28)17-27)9-4-18-2-7-21(24)8-3-18/h2-3,5-8,10-11,17,20,22,28H,12-16H2,1H3.
What are the key properties of N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide?
N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide has a molecular weight of 460.53 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 11503550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).