4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid

C21H18F4N4O4 — CID 155533165

About 4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155533165) has the molecular formula C21H18F4N4O4 and a molecular weight of 466.39 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 155533165
• Molecular Formula: C21H18F4N4O4
• Molecular Weight: 466.39 g/mol
• Exact Mass: 466.13
• IUPAC Name: 4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1c(C(F)(F)F)nnn1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C21H18F4N4O4/c1-12(13-2-4-14(5-3-13)20(31)32)26-19(30)17-18(21(23,24)25)27-28-29(17)10-11-33-16-8-6-15(22)7-9-16/h2-9,12H,10-11H2,1H3,(H,26,30)(H,31,32)/t12-/m0/s1
• InChIKey: SGLRCSRHASLVSR-LBPRGKRZSA-N
• XLogP: 3.70
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155533165) is 4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)(F)F)nnn1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is SGLRCSRHASLVSR-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F4N4O4/c1-12(13-2-4-14(5-3-13)20(31)32)26-19(30)17-18(21(23,24)25)27-28-29(17)10-11-33-16-8-6-15(22)7-9-16/h2-9,12H,10-11H2,1H3,(H,26,30)(H,31,32)/t12-/m0/s1.

What are the key properties of 4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 466.39 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155533165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).