1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride

C54H76Cl3N9O10S — CID 158748096

About 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride

1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride (PubChem CID 158748096) has the molecular formula C54H76Cl3N9O10S and a molecular weight of 1149.68 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride
• PubChem CID: 158748096
• Molecular Formula: C54H76Cl3N9O10S
• Molecular Weight: 1149.68 g/mol
• Exact Mass: 1147.45
• IUPAC Name: 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride
• SMILES: COc1cc(NC(=O)N[C@@H]2CN(S(=O)(=O)N(C)C)C[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.COc1cc(NC(=O)N[C@@H]2CNC[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.Cl
• InChI: InChI=1S/C28H40ClN5O6S.C26H35ClN4O4.ClH/c1-32(2)41(36,37)34-17-23(31-28(35)30-22-15-25(38-3)27(40-5)26(16-22)39-4)24(18-34)33-12-10-20(11-13-33)14-19-6-8-21(29)9-7-19;1-33-23-13-20(14-24(34-2)25(23)35-3)29-26(32)30-21-15-28-16-22(21)31-10-8-18(9-11-31)12-17-4-6-19(27)7-5-17;/h6-9,15-16,20,23-24H,10-14,17-18H2,1-5H3,(H2,30,31,35);4-7,13-14,18,21-22,28H,8-12,15-16H2,1-3H3,(H2,29,30,32);1H/t23-,24-;21-,22-;/m11./s1
• InChIKey: OWPYJKXPPIURJL-CZPDRVAESA-N
• XLogP: 7.51
• TPSA: 196.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.68
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride?

The IUPAC name of 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride (CID 158748096) is 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride.

What is the SMILES notation for 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride?

The canonical SMILES for 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride is COc1cc(NC(=O)N[C@@H]2CN(S(=O)(=O)N(C)C)C[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.COc1cc(NC(=O)N[C@@H]2CNC[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.Cl.

What is the InChIKey of 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride?

The InChIKey is OWPYJKXPPIURJL-CZPDRVAESA-N. The full InChI is InChI=1S/C28H40ClN5O6S.C26H35ClN4O4.ClH/c1-32(2)41(36,37)34-17-23(31-28(35)30-22-15-25(38-3)27(40-5)26(16-22)39-4)24(18-34)33-12-10-20(11-13-33)14-19-6-8-21(29)9-7-19;1-33-23-13-20(14-24(34-2)25(23)35-3)29-26(32)30-21-15-28-16-22(21)31-10-8-18(9-11-31)12-17-4-6-19(27)7-5-17;/h6-9,15-16,20,23-24H,10-14,17-18H2,1-5H3,(H2,30,31,35);4-7,13-14,18,21-22,28H,8-12,15-16H2,1-3H3,(H2,29,30,32);1H/t23-,24-;21-,22-;/m11./s1.

What are the key properties of 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride?

1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride has a molecular weight of 1149.68 g/mol, XLogP of 7.51, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;1-[(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]pyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride is sourced from PubChem (CID 158748096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).