[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide

C59H79Cl2F3N8O11S — CID 161418407

About [6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide

[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide (PubChem CID 161418407) has the molecular formula C59H79Cl2F3N8O11S and a molecular weight of 1236.29 g/mol. Its IUPAC name is [6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide.

Molecular Properties

• Compound Name: [6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide
• PubChem CID: 161418407
• Molecular Formula: C59H79Cl2F3N8O11S
• Molecular Weight: 1236.29 g/mol
• Exact Mass: 1234.49
• IUPAC Name: [6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide
• SMILES: CN(C)C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)nc1Cl.COc1cccc([C@@](C)(O)C(=O)N(C)CC2CC(C3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)C2)c1.COc1cccc([C@@](C)(O)C(=O)N(C)CC2CC(C3CCNCC3)C2)c1
• InChI: InChI=1S/C29H39ClN4O4.C21H32N2O3.C9H8ClF3N2O4S/c1-29(37,22-7-6-8-23(17-22)38-5)28(36)33(4)18-19-15-21(16-19)20-11-13-34(14-12-20)25-10-9-24(26(30)31-25)27(35)32(2)3;1-21(25,18-5-4-6-19(13-18)26-3)20(24)23(2)14-15-11-17(12-15)16-7-9-22-10-8-16;1-15(2)8(16)5-3-4-6(14-7(5)10)19-20(17,18)9(11,12)13/h6-10,17,19-21,37H,11-16,18H2,1-5H3;4-6,13,15-17,22,25H,7-12,14H2,1-3H3;3-4H,1-2H3/t19?,21?,29-;15?,17?,21-;/m11./s1
• InChIKey: VWKBOKFUEANXHN-YBAAFDACSA-N
• XLogP: 8.11
• TPSA: 224.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.29
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide?

The IUPAC name of [6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide (CID 161418407) is [6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide.

What is the SMILES notation for [6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide?

The canonical SMILES for [6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide is CN(C)C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)nc1Cl.COc1cccc([C@@](C)(O)C(=O)N(C)CC2CC(C3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)C2)c1.COc1cccc([C@@](C)(O)C(=O)N(C)CC2CC(C3CCNCC3)C2)c1.

What is the InChIKey of [6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide?

The InChIKey is VWKBOKFUEANXHN-YBAAFDACSA-N. The full InChI is InChI=1S/C29H39ClN4O4.C21H32N2O3.C9H8ClF3N2O4S/c1-29(37,22-7-6-8-23(17-22)38-5)28(36)33(4)18-19-15-21(16-19)20-11-13-34(14-12-20)25-10-9-24(26(30)31-25)27(35)32(2)3;1-21(25,18-5-4-6-19(13-18)26-3)20(24)23(2)14-15-11-17(12-15)16-7-9-22-10-8-16;1-15(2)8(16)5-3-4-6(14-7(5)10)19-20(17,18)9(11,12)13/h6-10,17,19-21,37H,11-16,18H2,1-5H3;4-6,13,15-17,22,25H,7-12,14H2,1-3H3;3-4H,1-2H3/t19?,21?,29-;15?,17?,21-;/m11./s1.

What are the key properties of [6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide?

[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide has a molecular weight of 1236.29 g/mol, XLogP of 8.11, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate;2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;(2R)-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[(3-piperidin-4-ylcyclobutyl)methyl]propanamide is sourced from PubChem (CID 161418407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).