2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

C30H32F5N3O3S — CID 122194341

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 122194341) has the molecular formula C30H32F5N3O3S and a molecular weight of 609.66 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 122194341
• Molecular Formula: C30H32F5N3O3S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.21
• IUPAC Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2cccc(F)c2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C30H32F5N3O3S/c1-19(22-7-9-27(26(32)16-22)37-42(2,40)41)29(39)36-18-23-6-8-24(30(33,34)35)17-28(23)38-12-10-20(11-13-38)14-21-4-3-5-25(31)15-21/h3-9,15-17,19-20,37H,10-14,18H2,1-2H3,(H,36,39)
• InChIKey: UQUDUASSLXPSAN-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 122194341) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2cccc(F)c2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The InChIKey is UQUDUASSLXPSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F5N3O3S/c1-19(22-7-9-27(26(32)16-22)37-42(2,40)41)29(39)36-18-23-6-8-24(30(33,34)35)17-28(23)38-12-10-20(11-13-38)14-21-4-3-5-25(31)15-21/h3-9,15-17,19-20,37H,10-14,18H2,1-2H3,(H,36,39).

What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 609.66 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 122194341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).