3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane

C26H28F7NO3 — CID 144899232

IUPAC3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane
SMILESC1CC1.CC(Cc1cccc(OCC2(F)CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C(=O)O
InChIInChI=1S/C23H22F7NO3.C3H6/c1-14(20(32)33)7-15-3-2-4-18(8-15)34-13-21(24)11-31(12-21)10-16-9-17(22(25,26)27)5-6-19(16)23(28,29)30;1-2-3-1/h2-6,8-9,14H,7,10-13H2,1H3,(H,32,33);1-3H2
InChIKeyHQFYPBZMDDGZOY-UHFFFAOYSA-N
MW535.50 g/mol
LogP6.76
Rot. Bonds8

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

3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane (PubChem CID 144899232) has the molecular formula C26H28F7NO3 and a molecular weight of 535.50 g/mol. Its IUPAC name is 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane.

Molecular Properties

Compound Name3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane
PubChem CID144899232
Molecular FormulaC26H28F7NO3
Molecular Weight535.50 g/mol
Exact Mass535.20
IUPAC Name3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane
SMILESC1CC1.CC(Cc1cccc(OCC2(F)CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C(=O)O
InChIInChI=1S/C23H22F7NO3.C3H6/c1-14(20(32)33)7-15-3-2-4-18(8-15)34-13-21(24)11-31(12-21)10-16-9-17(22(25,26)27)5-6-19(16)23(28,29)30;1-2-3-1/h2-6,8-9,14H,7,10-13H2,1H3,(H,32,33);1-3H2
InChIKeyHQFYPBZMDDGZOY-UHFFFAOYSA-N
XLogP6.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 144899258
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296128
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid
CID 144899344
(3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal
CID 155071035
3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane
CID 145011400
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 123549691
ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid
CID 142194124
2-methyl-3-[3-[[1-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
CID 144899472
3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 122684884
3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
CID 175118835
CID 67530586
CID 67530586
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane?
The IUPAC name of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane (CID 144899232) is 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane.
What is the SMILES notation for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane?
The canonical SMILES for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane is C1CC1.CC(Cc1cccc(OCC2(F)CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C(=O)O.
What is the InChIKey of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane?
The InChIKey is HQFYPBZMDDGZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7NO3.C3H6/c1-14(20(32)33)7-15-3-2-4-18(8-15)34-13-21(24)11-31(12-21)10-16-9-17(22(25,26)27)5-6-19(16)23(28,29)30;1-2-3-1/h2-6,8-9,14H,7,10-13H2,1H3,(H,32,33);1-3H2.
What are the key properties of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane?
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane has a molecular weight of 535.50 g/mol, XLogP of 6.76, 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]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane is sourced from PubChem (CID 144899232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).