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

C31H27F3N2O5 — CID 155214022

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

3-[(1R)-2-phenylmethoxy-1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid (PubChem CID 155214022) has the molecular formula C31H27F3N2O5 and a molecular weight of 564.56 g/mol. Its IUPAC name is 3-[(1R)-2-phenylmethoxy-1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1R)-2-phenylmethoxy-1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid
• PubChem CID: 155214022
• Molecular Formula: C31H27F3N2O5
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.19
• IUPAC Name: 3-[(1R)-2-phenylmethoxy-1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid
• SMILES: O=C(N[C@@H](COCc1ccccc1)C1CN(C(=O)O)C1)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
• InChI: InChI=1S/C31H27F3N2O5/c32-31(33,34)24-10-12-25(13-11-24)41-28-8-4-7-21-15-22(9-14-26(21)28)29(37)35-27(23-16-36(17-23)30(38)39)19-40-18-20-5-2-1-3-6-20/h1-15,23,27H,16-19H2,(H,35,37)(H,38,39)/t27-/m0/s1
• InChIKey: UHAXUZDCZQXFES-MHZLTWQESA-N
• XLogP: 6.58
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(1R)-2-phenylmethoxy-1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid (CID 155214022) is 3-[(1R)-2-phenylmethoxy-1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid.

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

The canonical SMILES for 3-[(1R)-2-phenylmethoxy-1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid is O=C(N[C@@H](COCc1ccccc1)C1CN(C(=O)O)C1)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1.

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

The InChIKey is UHAXUZDCZQXFES-MHZLTWQESA-N. The full InChI is InChI=1S/C31H27F3N2O5/c32-31(33,34)24-10-12-25(13-11-24)41-28-8-4-7-21-15-22(9-14-26(21)28)29(37)35-27(23-16-36(17-23)30(38)39)19-40-18-20-5-2-1-3-6-20/h1-15,23,27H,16-19H2,(H,35,37)(H,38,39)/t27-/m0/s1.

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

3-[(1R)-2-phenylmethoxy-1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid has a molecular weight of 564.56 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-2-phenylmethoxy-1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 155214022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).