2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide

C28H36ClF3N4O4 — CID 134437448

About 2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 134437448) has the molecular formula C28H36ClF3N4O4 and a molecular weight of 585.07 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 134437448
• Molecular Formula: C28H36ClF3N4O4
• Molecular Weight: 585.07 g/mol
• Exact Mass: 584.24
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: COc1cccc(C(O)(C(=O)N(C)C[C@H](C)CC2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C28H36ClF3N4O4/c1-18(17-35(4)26(38)27(39,28(30,31)32)20-7-6-8-21(16-20)40-5)15-19-11-13-36(14-12-19)23-10-9-22(24(29)33-23)25(37)34(2)3/h6-10,16,18-19,39H,11-15,17H2,1-5H3/t18-,27?/m1/s1
• InChIKey: WMEXBZVHUZLPQI-XZATXCMXSA-N
• XLogP: 4.60
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.07
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (CID 134437448) is 2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is COc1cccc(C(O)(C(=O)N(C)C[C@H](C)CC2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is WMEXBZVHUZLPQI-XZATXCMXSA-N. The full InChI is InChI=1S/C28H36ClF3N4O4/c1-18(17-35(4)26(38)27(39,28(30,31)32)20-7-6-8-21(16-20)40-5)15-19-11-13-36(14-12-19)23-10-9-22(24(29)33-23)25(37)34(2)3/h6-10,16,18-19,39H,11-15,17H2,1-5H3/t18-,27?/m1/s1.

What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?

2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 585.07 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-6-[4-[(2R)-2-methyl-3-[methyl-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134437448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).