[4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone

C93H114BrF3N10O5 — CID 172988603

About [4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone

[4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 172988603) has the molecular formula C93H114BrF3N10O5 and a molecular weight of 1588.90 g/mol. Its IUPAC name is [4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 172988603
• Molecular Formula: C93H114BrF3N10O5
• Molecular Weight: 1588.90 g/mol
• Exact Mass: 1586.81
• IUPAC Name: [4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
• SMILES: CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1.Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(c3ccccc3)c3ccccc3)CC2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(C(c3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)CC1
• InChI: InChI=1S/C33H40N2O.C32H37F3N4O.C28H37BrN4O3/c1-25-11-10-12-26(2)30(25)32(36)34-23-19-33(3,20-24-34)35-21-17-29(18-22-35)31(27-13-6-4-7-14-27)28-15-8-5-9-16-28;1-22-28(23(2)37-21-36-22)30(40)38-19-15-31(3,16-20-38)39-17-13-26(14-18-39)29(24-7-5-4-6-8-24)25-9-11-27(12-10-25)32(33,34)35;1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h4-16,29,31H,17-24H2,1-3H3;4-12,21,26,29H,13-20H2,1-3H3;6-10,17,23H,5,11-16,18-19H2,1-4H3/b;;30-26+
• InChIKey: YBTGRNXNJUXBIM-DFAFOBMCSA-N
• XLogP: 18.34
• TPSA: 144.96 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.90
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of [4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone (CID 172988603) is [4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for [4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone is CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1.Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(c3ccccc3)c3ccccc3)CC2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(C(c3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)CC1.

What is the InChIKey of [4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone?

The InChIKey is YBTGRNXNJUXBIM-DFAFOBMCSA-N. The full InChI is InChI=1S/C33H40N2O.C32H37F3N4O.C28H37BrN4O3/c1-25-11-10-12-26(2)30(25)32(36)34-23-19-33(3,20-24-34)35-21-17-29(18-22-35)31(27-13-6-4-7-14-27)28-15-8-5-9-16-28;1-22-28(23(2)37-21-36-22)30(40)38-19-15-31(3,16-20-38)39-17-13-26(14-18-39)29(24-7-5-4-6-8-24)25-9-11-27(12-10-25)32(33,34)35;1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h4-16,29,31H,17-24H2,1-3H3;4-12,21,26,29H,13-20H2,1-3H3;6-10,17,23H,5,11-16,18-19H2,1-4H3/b;;30-26+.

What are the key properties of [4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone?

[4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 1588.90 g/mol, XLogP of 18.34, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-benzhydrylpiperidin-1-yl)-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone;[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 172988603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).