2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C24H27Cl2FN2O2S — CID 55855608

About 2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55855608) has the molecular formula C24H27Cl2FN2O2S and a molecular weight of 497.46 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 55855608
• Molecular Formula: C24H27Cl2FN2O2S
• Molecular Weight: 497.46 g/mol
• Exact Mass: 496.12
• IUPAC Name: 2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
• SMILES: CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCC(Cc2cccc(F)c2)CC1
• InChI: InChI=1S/C24H27Cl2FN2O2S/c1-32-12-9-22(28-23(30)20-6-5-18(25)15-21(20)26)24(31)29-10-7-16(8-11-29)13-17-3-2-4-19(27)14-17/h2-6,14-16,22H,7-13H2,1H3,(H,28,30)
• InChIKey: CAXUGAOYBARVHG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55855608) is 2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCC(Cc2cccc(F)c2)CC1.

What is the InChIKey of 2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?

The InChIKey is CAXUGAOYBARVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN2O2S/c1-32-12-9-22(28-23(30)20-6-5-18(25)15-21(20)26)24(31)29-10-7-16(8-11-29)13-17-3-2-4-19(27)14-17/h2-6,14-16,22H,7-13H2,1H3,(H,28,30).

What are the key properties of 2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?

2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 497.46 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55855608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).