2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide

C23H29F2N2OS+ — CID 9292935

IUPAC2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide
SMILESCCC[NH+]1CCC(NC(=O)CSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28F2N2OS/c1-2-13-27-14-11-21(12-15-27)26-22(28)16-29-23(17-3-7-19(24)8-4-17)18-5-9-20(25)10-6-18/h3-10,21,23H,2,11-16H2,1H3,(H,26,28)/p+1
InChIKeyXNKFTEFSZPGBIW-UHFFFAOYSA-O
MW419.56 g/mol
LogP3.36
Rot. Bonds8

About 2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide

2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide (PubChem CID 9292935) has the molecular formula C23H29F2N2OS+ and a molecular weight of 419.56 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide
PubChem CID9292935
Molecular FormulaC23H29F2N2OS+
Molecular Weight419.56 g/mol
Exact Mass419.20
IUPAC Name2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide
SMILESCCC[NH+]1CCC(NC(=O)CSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28F2N2OS/c1-2-13-27-14-11-21(12-15-27)26-22(28)16-29-23(17-3-7-19(24)8-4-17)18-5-9-20(25)10-6-18/h3-10,21,23H,2,11-16H2,1H3,(H,26,28)/p+1
InChIKeyXNKFTEFSZPGBIW-UHFFFAOYSA-O
XLogP3.36
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
The IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide (CID 9292935) is 2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
The canonical SMILES for 2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide is CCC[NH+]1CCC(NC(=O)CSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
The InChIKey is XNKFTEFSZPGBIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28F2N2OS/c1-2-13-27-14-11-21(12-15-27)26-22(28)16-29-23(17-3-7-19(24)8-4-17)18-5-9-20(25)10-6-18/h3-10,21,23H,2,11-16H2,1H3,(H,26,28)/p+1.
What are the key properties of 2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide has a molecular weight of 419.56 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methylsulfanyl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide is sourced from PubChem (CID 9292935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).