[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate

C35H53FN2O4S — CID 101250511

About [(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate

[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 101250511) has the molecular formula C35H53FN2O4S and a molecular weight of 616.88 g/mol. Its IUPAC name is [(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
• PubChem CID: 101250511
• Molecular Formula: C35H53FN2O4S
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.37
• IUPAC Name: [(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
• SMILES: CN1CC[C@@H](c2ccc(F)cc2)[C@H](C(=O)O[C@@H]2C[C@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)C1
• InChI: InChI=1S/C35H53FN2O4S/c1-34(2)26-18-20-35(34,24-43(40,41)38(28-10-6-4-7-11-28)29-12-8-5-9-13-29)32(22-26)42-33(39)31-23-37(3)21-19-30(31)25-14-16-27(36)17-15-25/h14-17,26,28-32H,4-13,18-24H2,1-3H3/t26-,30+,31-,32-,35+/m1/s1
• InChIKey: OHYZHHLUMJFGOA-VZLIORSZSA-N
• XLogP: 6.90
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?

The IUPAC name of [(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate (CID 101250511) is [(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate.

What is the SMILES notation for [(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?

The canonical SMILES for [(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate is CN1CC[C@@H](c2ccc(F)cc2)[C@H](C(=O)O[C@@H]2C[C@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)C1.

What is the InChIKey of [(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?

The InChIKey is OHYZHHLUMJFGOA-VZLIORSZSA-N. The full InChI is InChI=1S/C35H53FN2O4S/c1-34(2)26-18-20-35(34,24-43(40,41)38(28-10-6-4-7-11-28)29-12-8-5-9-13-29)32(22-26)42-33(39)31-23-37(3)21-19-30(31)25-14-16-27(36)17-15-25/h14-17,26,28-32H,4-13,18-24H2,1-3H3/t26-,30+,31-,32-,35+/m1/s1.

What are the key properties of [(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?

[(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 616.88 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 101250511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).