[4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C169H209ClF6N28O9S — CID 159495475

About [4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

[4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 159495475) has the molecular formula C169H209ClF6N28O9S and a molecular weight of 2958.23 g/mol. Its IUPAC name is [4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• PubChem CID: 159495475
• Molecular Formula: C169H209ClF6N28O9S
• Molecular Weight: 2958.23 g/mol
• Exact Mass: 2955.61
• IUPAC Name: [4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• SMILES: CC(=O)NCCc1ccc(N(Cc2ccccc2)C2CCN(C3(C)CCN(C(=O)c4c(C)ncnc4C)CC3)CC2)cc1.Cc1cc(-c2cc[n+]([O-])cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CCNS(C)(=O)=O)cc3)CC2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(Cl)cc3)CC2)CC1
• InChI: InChI=1S/C38H42F3N5O2.C35H46N6O2.C34H46N6O3S.C31H38ClN5O.C31H37F3N6O/c1-27-23-31(30-11-19-45(48)20-12-30)24-28(2)35(27)36(47)43-21-15-37(3,16-22-43)44-17-13-32(14-18-44)46(26-29-7-5-4-6-8-29)33-9-10-34(42-25-33)38(39,40)41;1-26-33(27(2)38-25-37-26)34(43)39-22-17-35(4,18-23-39)40-20-15-32(16-21-40)41(24-30-8-6-5-7-9-30)31-12-10-29(11-13-31)14-19-36-28(3)42;1-26-32(27(2)36-25-35-26)33(41)38-22-17-34(3,18-23-38)39-20-15-31(16-21-39)40(24-29-8-6-5-7-9-29)30-12-10-28(11-13-30)14-19-37-44(4,42)43;1-23-29(24(2)34-22-33-23)30(38)35-19-15-31(3,16-20-35)36-17-13-28(14-18-36)37(21-25-7-5-4-6-8-25)27-11-9-26(32)10-12-27;1-22-28(23(2)37-21-36-22)29(41)38-17-13-30(3,14-18-38)39-15-11-25(12-16-39)40(20-24-7-5-4-6-8-24)26-9-10-27(35-19-26)31(32,33)34/h4-12,19-20,23-25,32H,13-18,21-22,26H2,1-3H3;5-13,25,32H,14-24H2,1-4H3,(H,36,42);5-13,25,31,37H,14-24H2,1-4H3;4-12,22,28H,13-21H2,1-3H3;4-10,19,21,25H,11-18,20H2,1-3H3
• InChIKey: LYSPDCOYHDDWGY-UHFFFAOYSA-N
• XLogP: 28.06
• TPSA: 365.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2958.23
LogP ≤ 5	28.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The IUPAC name of [4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 159495475) is [4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

What is the SMILES notation for [4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The canonical SMILES for [4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is CC(=O)NCCc1ccc(N(Cc2ccccc2)C2CCN(C3(C)CCN(C(=O)c4c(C)ncnc4C)CC3)CC2)cc1.Cc1cc(-c2cc[n+]([O-])cc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CCNS(C)(=O)=O)cc3)CC2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(Cl)cc3)CC2)CC1.

What is the InChIKey of [4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The InChIKey is LYSPDCOYHDDWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N5O2.C35H46N6O2.C34H46N6O3S.C31H38ClN5O.C31H37F3N6O/c1-27-23-31(30-11-19-45(48)20-12-30)24-28(2)35(27)36(47)43-21-15-37(3,16-22-43)44-17-13-32(14-18-44)46(26-29-7-5-4-6-8-29)33-9-10-34(42-25-33)38(39,40)41;1-26-33(27(2)38-25-37-26)34(43)39-22-17-35(4,18-23-39)40-20-15-32(16-21-40)41(24-30-8-6-5-7-9-30)31-12-10-29(11-13-31)14-19-36-28(3)42;1-26-32(27(2)36-25-35-26)33(41)38-22-17-34(3,18-23-38)39-20-15-31(16-21-39)40(24-29-8-6-5-7-9-29)30-12-10-28(11-13-30)14-19-37-44(4,42)43;1-23-29(24(2)34-22-33-23)30(38)35-19-15-31(3,16-20-35)36-17-13-28(14-18-36)37(21-25-7-5-4-6-8-25)27-11-9-26(32)10-12-27;1-22-28(23(2)37-21-36-22)29(41)38-17-13-30(3,14-18-38)39-15-11-25(12-16-39)40(20-24-7-5-4-6-8-24)26-9-10-27(35-19-26)31(32,33)34/h4-12,19-20,23-25,32H,13-18,21-22,26H2,1-3H3;5-13,25,32H,14-24H2,1-4H3,(H,36,42);5-13,25,31,37H,14-24H2,1-4H3;4-12,22,28H,13-21H2,1-3H3;4-10,19,21,25H,11-18,20H2,1-3H3.

What are the key properties of [4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

[4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 2958.23 g/mol, XLogP of 28.06, 38 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(N-benzyl-4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]acetamide;N-[2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]ethyl]methanesulfonamide;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone;[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 159495475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).