2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide

C30H36ClF3N2O5 — CID 134427402

About 2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide

2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide (PubChem CID 134427402) has the molecular formula C30H36ClF3N2O5 and a molecular weight of 597.07 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide
• PubChem CID: 134427402
• Molecular Formula: C30H36ClF3N2O5
• Molecular Weight: 597.07 g/mol
• Exact Mass: 596.23
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide
• SMILES: COc1cccc([C@@](O)(C(=O)N2CCC3(CCC3CCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C30H36ClF3N2O5/c1-35(2)26(37)24-10-9-23(19-25(24)31)41-17-5-7-20-11-12-28(20)13-15-36(16-14-28)27(38)29(39,30(32,33)34)21-6-4-8-22(18-21)40-3/h4,6,8-10,18-20,39H,5,7,11-17H2,1-3H3/t20?,29-/m1/s1
• InChIKey: QHEGZALYURKQME-NORZDRCHSA-N
• XLogP: 5.68
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.07
LogP ≤ 5	5.68
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-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide (CID 134427402) is 2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide is COc1cccc([C@@](O)(C(=O)N2CCC3(CCC3CCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide?

The InChIKey is QHEGZALYURKQME-NORZDRCHSA-N. The full InChI is InChI=1S/C30H36ClF3N2O5/c1-35(2)26(37)24-10-9-23(19-25(24)31)41-17-5-7-20-11-12-28(20)13-15-36(16-14-28)27(38)29(39,30(32,33)34)21-6-4-8-22(18-21)40-3/h4,6,8-10,18-20,39H,5,7,11-17H2,1-3H3/t20?,29-/m1/s1.

What are the key properties of 2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide?

2-chloro-N,N-dimethyl-4-[3-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide has a molecular weight of 597.07 g/mol, XLogP of 5.68, 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-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide is sourced from PubChem (CID 134427402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).