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

C29H36ClF3N4O4 — CID 129197047

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

2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 129197047) has the molecular formula C29H36ClF3N4O4 and a molecular weight of 597.08 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 129197047
• Molecular Formula: C29H36ClF3N4O4
• Molecular Weight: 597.08 g/mol
• Exact Mass: 596.24
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: COc1cccc([C@@](O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C29H36ClF3N4O4/c1-35(2)26(38)23-7-8-24(34-25(23)30)36-13-9-19(10-14-36)17-20-11-15-37(16-12-20)27(39)28(40,29(31,32)33)21-5-4-6-22(18-21)41-3/h4-8,18-20,40H,9-17H2,1-3H3/t28-/m1/s1
• InChIKey: IIGFINHRGPWMAO-MUUNZHRXSA-N
• XLogP: 4.74
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.08
LogP ≤ 5	4.74
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-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 129197047) is 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is COc1cccc([C@@](O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1.

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

The InChIKey is IIGFINHRGPWMAO-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H36ClF3N4O4/c1-35(2)26(38)23-7-8-24(34-25(23)30)36-13-9-19(10-14-36)17-20-11-15-37(16-12-20)27(39)28(40,29(31,32)33)21-5-4-6-22(18-21)41-3/h4-8,18-20,40H,9-17H2,1-3H3/t28-/m1/s1.

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

2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 597.08 g/mol, XLogP of 4.74, 7 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-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129197047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).