2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide

C29H34ClF3N2O5 — CID 142321052

About 2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide

2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide (PubChem CID 142321052) has the molecular formula C29H34ClF3N2O5 and a molecular weight of 583.05 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide
• PubChem CID: 142321052
• Molecular Formula: C29H34ClF3N2O5
• Molecular Weight: 583.05 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide
• SMILES: COc1ccccc1[C@@](O)(C(=O)N1CCC2(CC1)C[C@H]2CCCOc1ccc(C(=O)N(C)C)c(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C29H34ClF3N2O5/c1-34(2)25(36)21-11-10-20(17-23(21)30)40-16-6-7-19-18-27(19)12-14-35(15-13-27)26(37)28(38,29(31,32)33)22-8-4-5-9-24(22)39-3/h4-5,8-11,17,19,38H,6-7,12-16,18H2,1-3H3/t19-,28-/m1/s1
• InChIKey: VECHMMNUAFMWCN-WHLCRQNOSA-N
• XLogP: 5.29
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.05
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide (CID 142321052) is 2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide is COc1ccccc1[C@@](O)(C(=O)N1CCC2(CC1)C[C@H]2CCCOc1ccc(C(=O)N(C)C)c(Cl)c1)C(F)(F)F.

What is the InChIKey of 2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide?

The InChIKey is VECHMMNUAFMWCN-WHLCRQNOSA-N. The full InChI is InChI=1S/C29H34ClF3N2O5/c1-34(2)25(36)21-11-10-20(17-23(21)30)40-16-6-7-19-18-27(19)12-14-35(15-13-27)26(37)28(38,29(31,32)33)22-8-4-5-9-24(22)39-3/h4-5,8-11,17,19,38H,6-7,12-16,18H2,1-3H3/t19-,28-/m1/s1.

What are the key properties of 2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide?

2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide has a molecular weight of 583.05 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-4-[3-[(2R)-6-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(2-methoxyphenyl)propanoyl]-6-azaspiro[2.5]octan-2-yl]propoxy]benzamide is sourced from PubChem (CID 142321052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).