1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride

C30H34ClFN4O4S — CID 87244883

About 1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride

1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (PubChem CID 87244883) has the molecular formula C30H34ClFN4O4S and a molecular weight of 601.14 g/mol. Its IUPAC name is 1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
• PubChem CID: 87244883
• Molecular Formula: C30H34ClFN4O4S
• Molecular Weight: 601.14 g/mol
• Exact Mass: 600.20
• IUPAC Name: 1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
• SMILES: C#CCCN(C(=O)Nc1ccc(F)cc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl
• InChI: InChI=1S/C30H33FN4O4S.ClH/c1-3-4-19-35(30(36)32-25-9-7-24(31)8-10-25)27-17-20-34(21-18-27)22-23-5-13-28(14-6-23)39-29-15-11-26(12-16-29)33-40(2,37)38;/h1,5-16,27,33H,4,17-22H2,2H3,(H,32,36);1H
• InChIKey: KDOPZQOVXIWBKF-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.14
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (CID 87244883) is 1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

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

The canonical SMILES for 1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is C#CCCN(C(=O)Nc1ccc(F)cc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.

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

The InChIKey is KDOPZQOVXIWBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4S.ClH/c1-3-4-19-35(30(36)32-25-9-7-24(31)8-10-25)27-17-20-34(21-18-27)22-23-5-13-28(14-6-23)39-29-15-11-26(12-16-29)33-40(2,37)38;/h1,5-16,27,33H,4,17-22H2,2H3,(H,32,36);1H.

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

1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride has a molecular weight of 601.14 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 87244883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).