3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid

C24H21F3N2O5 — CID 155213895

About 3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid

3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid (PubChem CID 155213895) has the molecular formula C24H21F3N2O5 and a molecular weight of 474.44 g/mol. Its IUPAC name is 3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid
• PubChem CID: 155213895
• Molecular Formula: C24H21F3N2O5
• Molecular Weight: 474.44 g/mol
• Exact Mass: 474.14
• IUPAC Name: 3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid
• SMILES: CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)C1(O)CN(C(=O)O)C1
• InChI: InChI=1S/C24H21F3N2O5/c1-14(23(33)12-29(13-23)22(31)32)28-21(30)16-5-10-19-15(11-16)3-2-4-20(19)34-18-8-6-17(7-9-18)24(25,26)27/h2-11,14,33H,12-13H2,1H3,(H,28,30)(H,31,32)
• InChIKey: OLCOIGJNADCDMO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.44
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid?

The IUPAC name of 3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid (CID 155213895) is 3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid.

What is the SMILES notation for 3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid?

The canonical SMILES for 3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid is CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)C1(O)CN(C(=O)O)C1.

What is the InChIKey of 3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid?

The InChIKey is OLCOIGJNADCDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5/c1-14(23(33)12-29(13-23)22(31)32)28-21(30)16-5-10-19-15(11-16)3-2-4-20(19)34-18-8-6-17(7-9-18)24(25,26)27/h2-11,14,33H,12-13H2,1H3,(H,28,30)(H,31,32).

What are the key properties of 3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid?

3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid has a molecular weight of 474.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 155213895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).