3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid

C25H25F6NO3 — CID 122684884

About 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid

3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 122684884) has the molecular formula C25H25F6NO3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 122684884
• Molecular Formula: C25H25F6NO3
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.17
• IUPAC Name: 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: CC(C(=O)O)C(c1cccc(OC2CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
• InChI: InChI=1S/C25H25F6NO3/c1-14(23(33)34)22(15-5-6-15)16-3-2-4-19(10-16)35-20-12-32(13-20)11-17-9-18(24(26,27)28)7-8-21(17)25(29,30)31/h2-4,7-10,14-15,20,22H,5-6,11-13H2,1H3,(H,33,34)
• InChIKey: PRPBQULRCMASOC-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid?

The IUPAC name of 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid (CID 122684884) is 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid.

What is the SMILES notation for 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid?

The canonical SMILES for 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid is CC(C(=O)O)C(c1cccc(OC2CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1.

What is the InChIKey of 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid?

The InChIKey is PRPBQULRCMASOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6NO3/c1-14(23(33)34)22(15-5-6-15)16-3-2-4-19(10-16)35-20-12-32(13-20)11-17-9-18(24(26,27)28)7-8-21(17)25(29,30)31/h2-4,7-10,14-15,20,22H,5-6,11-13H2,1H3,(H,33,34).

What are the key properties of 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid?

3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 501.47 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 122684884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).