(2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

C26H26F7NO3 — CID 118301847

About (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 118301847) has the molecular formula C26H26F7NO3 and a molecular weight of 533.48 g/mol. Its IUPAC name is (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 118301847
• Molecular Formula: C26H26F7NO3
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.18
• IUPAC Name: (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: C[C@H](C(=O)O)[C@H](c1cccc(OCC2(F)CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
• InChI: InChI=1S/C26H26F7NO3/c1-15(23(35)36)22(16-5-6-16)17-3-2-4-20(10-17)37-14-24(27)12-34(13-24)11-18-9-19(25(28,29)30)7-8-21(18)26(31,32)33/h2-4,7-10,15-16,22H,5-6,11-14H2,1H3,(H,35,36)/t15-,22-/m0/s1
• InChIKey: WAJODGFDJJBRES-NYHFZMIOSA-N
• XLogP: 6.54
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (CID 118301847) is (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.

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

The canonical SMILES for (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1cccc(OCC2(F)CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1.

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

The InChIKey is WAJODGFDJJBRES-NYHFZMIOSA-N. The full InChI is InChI=1S/C26H26F7NO3/c1-15(23(35)36)22(16-5-6-16)17-3-2-4-20(10-17)37-14-24(27)12-34(13-24)11-18-9-19(25(28,29)30)7-8-21(18)26(31,32)33/h2-4,7-10,15-16,22H,5-6,11-14H2,1H3,(H,35,36)/t15-,22-/m0/s1.

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

(2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 533.48 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 118301847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).