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

C25H24F7NO3 — CID 118296128

IUPAC3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cccc(OCC2(F)CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C25H24F7NO3/c26-23(14-36-19-3-1-2-16(9-19)20(10-22(34)35)15-4-5-15)12-33(13-23)11-17-8-18(24(27,28)29)6-7-21(17)25(30,31)32/h1-3,6-9,15,20H,4-5,10-14H2,(H,34,35)
InChIKeyRHNCYPXYHCJYAL-UHFFFAOYSA-N
MW519.46 g/mol
LogP6.30
Rot. Bonds9

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

3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 118296128) has the molecular formula C25H24F7NO3 and a molecular weight of 519.46 g/mol. Its IUPAC name is 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID118296128
Molecular FormulaC25H24F7NO3
Molecular Weight519.46 g/mol
Exact Mass519.16
IUPAC Name3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cccc(OCC2(F)CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C25H24F7NO3/c26-23(14-36-19-3-1-2-16(9-19)20(10-22(34)35)15-4-5-15)12-33(13-23)11-17-8-18(24(27,28)29)6-7-21(17)25(30,31)32/h1-3,6-9,15,20H,4-5,10-14H2,(H,34,35)
InChIKeyRHNCYPXYHCJYAL-UHFFFAOYSA-N
XLogP6.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 123549691
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane
CID 144899232
(3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal
CID 155071035
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid
CID 144899344
methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate
CID 118296169
3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid
CID 123285637
3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 122684884
3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 144899258
methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
CID 118301821
(3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid
CID 155342222
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314590
3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296113

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 118296128) is 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is O=C(O)CC(c1cccc(OCC2(F)CN(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]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is RHNCYPXYHCJYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F7NO3/c26-23(14-36-19-3-1-2-16(9-19)20(10-22(34)35)15-4-5-15)12-33(13-23)11-17-8-18(24(27,28)29)6-7-21(17)25(30,31)32/h1-3,6-9,15,20H,4-5,10-14H2,(H,34,35).
What are the key properties of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 519.46 g/mol, XLogP of 6.30, 9 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]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118296128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).