2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide

C32H33FN4O4S — CID 67335960

About 2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide

2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide (PubChem CID 67335960) has the molecular formula C32H33FN4O4S and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide
• PubChem CID: 67335960
• Molecular Formula: C32H33FN4O4S
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.22
• IUPAC Name: 2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(C(C(=O)Nc4ccccc4)c4cccc(F)c4)CC3)cn2)cc1
• InChI: InChI=1S/C32H33FN4O4S/c1-42(39,40)36-28-11-13-29(14-12-28)41-30-15-10-23(21-34-30)22-37-18-16-24(17-19-37)31(25-6-5-7-26(33)20-25)32(38)35-27-8-3-2-4-9-27/h2-15,20-21,24,31,36H,16-19,22H2,1H3,(H,35,38)
• InChIKey: CZLJLIYHTBGQHU-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide?

The IUPAC name of 2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide (CID 67335960) is 2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide.

What is the SMILES notation for 2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide?

The canonical SMILES for 2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(C(C(=O)Nc4ccccc4)c4cccc(F)c4)CC3)cn2)cc1.

What is the InChIKey of 2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide?

The InChIKey is CZLJLIYHTBGQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4S/c1-42(39,40)36-28-11-13-29(14-12-28)41-30-15-10-23(21-34-30)22-37-18-16-24(17-19-37)31(25-6-5-7-26(33)20-25)32(38)35-27-8-3-2-4-9-27/h2-15,20-21,24,31,36H,16-19,22H2,1H3,(H,35,38).

What are the key properties of 2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide?

2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide has a molecular weight of 588.71 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 67335960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).