2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide

C25H30F2N2O5S — CID 154634394

IUPAC2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide
SMILESO=C(NOC1CCCCO1)C(C1CCCN(Cc2ccc(F)cc2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H30F2N2O5S/c26-20-8-6-18(7-9-20)16-29-14-3-4-19(17-29)24(25(30)28-34-23-5-1-2-15-33-23)35(31,32)22-12-10-21(27)11-13-22/h6-13,19,23-24H,1-5,14-17H2,(H,28,30)
InChIKeyZIUZUHWGRFZFSG-UHFFFAOYSA-N
MW508.59 g/mol
LogP3.59
Rot. Bonds8

About 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide

2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide (PubChem CID 154634394) has the molecular formula C25H30F2N2O5S and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide
PubChem CID154634394
Molecular FormulaC25H30F2N2O5S
Molecular Weight508.59 g/mol
Exact Mass508.18
IUPAC Name2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide
SMILESO=C(NOC1CCCCO1)C(C1CCCN(Cc2ccc(F)cc2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H30F2N2O5S/c26-20-8-6-18(7-9-20)16-29-14-3-4-19(17-29)24(25(30)28-34-23-5-1-2-15-33-23)35(31,32)22-12-10-21(27)11-13-22/h6-13,19,23-24H,1-5,14-17H2,(H,28,30)
InChIKeyZIUZUHWGRFZFSG-UHFFFAOYSA-N
XLogP3.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide (CID 154634394) is 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide is O=C(NOC1CCCCO1)C(C1CCCN(Cc2ccc(F)cc2)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide?
The InChIKey is ZIUZUHWGRFZFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O5S/c26-20-8-6-18(7-9-20)16-29-14-3-4-19(17-29)24(25(30)28-34-23-5-1-2-15-33-23)35(31,32)22-12-10-21(27)11-13-22/h6-13,19,23-24H,1-5,14-17H2,(H,28,30).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide?
2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide has a molecular weight of 508.59 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-(4-fluorophenyl)sulfonyl-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 154634394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).