1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride

C33H34ClF3N4O4S — CID 142677058

About 1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride

1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (PubChem CID 142677058) has the molecular formula C33H34ClF3N4O4S and a molecular weight of 675.17 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
• PubChem CID: 142677058
• Molecular Formula: C33H34ClF3N4O4S
• Molecular Weight: 675.17 g/mol
• Exact Mass: 674.19
• IUPAC Name: 1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)N(Cc4c(F)cccc4F)c4ccc(F)cc4)CC3)cc2)cc1.Cl
• InChI: InChI=1S/C33H33F3N4O4S.ClH/c1-45(42,43)38-26-9-15-29(16-10-26)44-28-13-5-23(6-14-28)21-39-19-17-25(18-20-39)37-33(41)40(27-11-7-24(34)8-12-27)22-30-31(35)3-2-4-32(30)36;/h2-16,25,38H,17-22H2,1H3,(H,37,41);1H
• InChIKey: CDUHJZIYWJSEHY-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.17
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?

The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (CID 142677058) is 1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?

The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)N(Cc4c(F)cccc4F)c4ccc(F)cc4)CC3)cc2)cc1.Cl.

What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?

The InChIKey is CDUHJZIYWJSEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O4S.ClH/c1-45(42,43)38-26-9-15-29(16-10-26)44-28-13-5-23(6-14-28)21-39-19-17-25(18-20-39)37-33(41)40(27-11-7-24(34)8-12-27)22-30-31(35)3-2-4-32(30)36;/h2-16,25,38H,17-22H2,1H3,(H,37,41);1H.

What are the key properties of 1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?

1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride has a molecular weight of 675.17 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 142677058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).