[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide

C104H139Cl3F3N19O10S2 — CID 158147658

About [6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide

[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide (PubChem CID 158147658) has the molecular formula C104H139Cl3F3N19O10S2 and a molecular weight of 2042.87 g/mol. Its IUPAC name is [6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide.

Molecular Properties

• Compound Name: [6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide
• PubChem CID: 158147658
• Molecular Formula: C104H139Cl3F3N19O10S2
• Molecular Weight: 2042.87 g/mol
• Exact Mass: 2039.94
• IUPAC Name: [6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide
• SMILES: CCS(=O)(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(NCc4ccc(C(F)(F)F)c(Cl)c4)c3C)CC2)CC1.Cc1c(CCC2Cc3ccccc32)ncnc1C(=O)N1CCC(N2CCC(O)CC2)CC1.Cc1c(CCc2ccc(Cl)cc2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.Cc1ccc(CCc2ncnc(C(=O)N3CCC(N4CCC(O)CC4)CC3)c2C)cc1Cl
• InChI: InChI=1S/C27H36ClF3N6O3S.C26H36ClN5O3S.C26H34N4O2.C25H33ClN4O2/c1-4-41(39,40)35(3)20-7-11-36(12-8-20)21-9-13-37(14-10-21)26(38)24-18(2)25(34-17-33-24)32-16-19-5-6-22(23(28)15-19)27(29,30)31;1-19-24(9-6-20-4-7-21(27)8-5-20)28-18-29-25(19)26(33)32-16-12-23(13-17-32)31-14-10-22(11-15-31)30(2)36(3,34)35;1-18-24(7-6-20-16-19-4-2-3-5-23(19)20)27-17-28-25(18)26(32)30-12-8-21(9-13-30)29-14-10-22(31)11-15-29;1-17-3-4-19(15-22(17)26)5-6-23-18(2)24(28-16-27-23)25(32)30-11-7-20(8-12-30)29-13-9-21(31)10-14-29/h5-6,15,17,20-21H,4,7-14,16H2,1-3H3,(H,32,33,34);4-5,7-8,18,22-23H,6,9-17H2,1-3H3;2-5,17,20-22,31H,6-16H2,1H3;3-4,15-16,20-21,31H,5-14H2,1-2H3
• InChIKey: FUSCYWDZZOVTGV-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 324.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2042.87
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide?

The IUPAC name of [6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide (CID 158147658) is [6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide.

What is the SMILES notation for [6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide?

The canonical SMILES for [6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(NCc4ccc(C(F)(F)F)c(Cl)c4)c3C)CC2)CC1.Cc1c(CCC2Cc3ccccc32)ncnc1C(=O)N1CCC(N2CCC(O)CC2)CC1.Cc1c(CCc2ccc(Cl)cc2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.Cc1ccc(CCc2ncnc(C(=O)N3CCC(N4CCC(O)CC4)CC3)c2C)cc1Cl.

What is the InChIKey of [6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide?

The InChIKey is FUSCYWDZZOVTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClF3N6O3S.C26H36ClN5O3S.C26H34N4O2.C25H33ClN4O2/c1-4-41(39,40)35(3)20-7-11-36(12-8-20)21-9-13-37(14-10-21)26(38)24-18(2)25(34-17-33-24)32-16-19-5-6-22(23(28)15-19)27(29,30)31;1-19-24(9-6-20-4-7-21(27)8-5-20)28-18-29-25(19)26(33)32-16-12-23(13-17-32)31-14-10-22(11-15-31)30(2)36(3,34)35;1-18-24(7-6-20-16-19-4-2-3-5-23(19)20)27-17-28-25(18)26(32)30-12-8-21(9-13-30)29-14-10-22(31)11-15-29;1-17-3-4-19(15-22(17)26)5-6-23-18(2)24(28-16-27-23)25(32)30-11-7-20(8-12-30)29-13-9-21(31)10-14-29/h5-6,15,17,20-21H,4,7-14,16H2,1-3H3,(H,32,33,34);4-5,7-8,18,22-23H,6,9-17H2,1-3H3;2-5,17,20-22,31H,6-16H2,1H3;3-4,15-16,20-21,31H,5-14H2,1-2H3.

What are the key properties of [6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide?

[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide has a molecular weight of 2042.87 g/mol, XLogP of 14.32, 25 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;N-[1-[1-[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;N-[1-[1-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 158147658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).