2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide

C29H34ClF3N2O5 — CID 134427154

About 2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide

2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide (PubChem CID 134427154) 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-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide
• PubChem CID: 134427154
• Molecular Formula: C29H34ClF3N2O5
• Molecular Weight: 583.05 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide
• SMILES: COc1cccc(C(O)(C(=O)N2CCC3(CCC(Oc4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C29H34ClF3N2O5/c1-34(2)25(36)23-8-7-22(18-24(23)30)40-20-9-11-27(12-10-20)13-15-35(16-14-27)26(37)28(38,29(31,32)33)19-5-4-6-21(17-19)39-3/h4-8,17-18,20,38H,9-16H2,1-3H3
• InChIKey: RQEXHMRDRXCUHM-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.05
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide (CID 134427154) is 2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide is COc1cccc(C(O)(C(=O)N2CCC3(CCC(Oc4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide?

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

What are the key properties of 2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide?

2-chloro-N,N-dimethyl-4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide has a molecular weight of 583.05 g/mol, XLogP of 5.43, 6 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-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-3-azaspiro[5.5]undecan-9-yl]oxy]benzamide is sourced from PubChem (CID 134427154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).