6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid

C29H32F3N5O4S — CID 135153147

About 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid

6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 135153147) has the molecular formula C29H32F3N5O4S and a molecular weight of 603.67 g/mol. Its IUPAC name is 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid
• PubChem CID: 135153147
• Molecular Formula: C29H32F3N5O4S
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.21
• IUPAC Name: 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid
• SMILES: CCOC(=O)c1ccccc1-c1ccc(N(CC(C)C)C2CC3(C2)CN(C(=O)O)C3)c(Nc2nsc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C29H32F3N5O4S/c1-4-41-24(38)21-8-6-5-7-20(21)18-9-10-23(22(11-18)33-26-34-25(42-35-26)29(30,31)32)37(14-17(2)3)19-12-28(13-19)15-36(16-28)27(39)40/h5-11,17,19H,4,12-16H2,1-3H3,(H,33,35)(H,39,40)
• InChIKey: BOSLRXWRMVAICG-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid?

The IUPAC name of 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 135153147) is 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid?

The canonical SMILES for 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid is CCOC(=O)c1ccccc1-c1ccc(N(CC(C)C)C2CC3(C2)CN(C(=O)O)C3)c(Nc2nsc(C(F)(F)F)n2)c1.

What is the InChIKey of 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid?

The InChIKey is BOSLRXWRMVAICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4S/c1-4-41-24(38)21-8-6-5-7-20(21)18-9-10-23(22(11-18)33-26-34-25(42-35-26)29(30,31)32)37(14-17(2)3)19-12-28(13-19)15-36(16-28)27(39)40/h5-11,17,19H,4,12-16H2,1-3H3,(H,33,35)(H,39,40).

What are the key properties of 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid?

6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 603.67 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 135153147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).