2-chloro-N,N-dimethyl-6-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide

C28H33ClF3N3O5 — CID 154612852

About 2-chloro-N,N-dimethyl-6-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide (PubChem CID 154612852) has the molecular formula C28H33ClF3N3O5 and a molecular weight of 584.04 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide
• PubChem CID: 154612852
• Molecular Formula: C28H33ClF3N3O5
• Molecular Weight: 584.04 g/mol
• Exact Mass: 583.21
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide
• SMILES: COc1cccc([C@@](O)(C(=O)N2CCC3(CCC(Oc4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C28H33ClF3N3O5/c1-34(2)24(36)21-7-8-22(33-23(21)29)40-19-9-11-26(12-10-19)13-15-35(16-14-26)25(37)27(38,28(30,31)32)18-5-4-6-20(17-18)39-3/h4-8,17,19,38H,9-16H2,1-3H3/t27-/m1/s1
• InChIKey: OOUHULPIZAIMTG-HHHXNRCGSA-N
• XLogP: 4.83
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.04
LogP ≤ 5	4.83
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-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide (CID 154612852) is 2-chloro-N,N-dimethyl-6-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide is COc1cccc([C@@](O)(C(=O)N2CCC3(CCC(Oc4ccc(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-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide?

The InChIKey is OOUHULPIZAIMTG-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H33ClF3N3O5/c1-34(2)24(36)21-7-8-22(33-23(21)29)40-19-9-11-26(12-10-19)13-15-35(16-14-26)25(37)27(38,28(30,31)32)18-5-4-6-20(17-18)39-3/h4-8,17,19,38H,9-16H2,1-3H3/t27-/m1/s1.

What are the key properties of 2-chloro-N,N-dimethyl-6-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide?

2-chloro-N,N-dimethyl-6-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide has a molecular weight of 584.04 g/mol, XLogP of 4.83, 6 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-[[3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]pyridine-3-carboxamide is sourced from PubChem (CID 154612852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).