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

C24H25F6NO3 — CID 144899258

IUPAC3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(OC(C)C2CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C(=O)O
InChIInChI=1S/C24H25F6NO3/c1-14(22(32)33)8-16-4-3-5-20(9-16)34-15(2)18-12-31(13-18)11-17-10-19(23(25,26)27)6-7-21(17)24(28,29)30/h3-7,9-10,14-15,18H,8,11-13H2,1-2H3,(H,32,33)
InChIKeyKMZNNRCKEWQFAV-UHFFFAOYSA-N
MW489.46 g/mol
LogP5.89
Rot. Bonds8

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

3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid (PubChem CID 144899258) has the molecular formula C24H25F6NO3 and a molecular weight of 489.46 g/mol. Its IUPAC name is 3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
PubChem CID144899258
Molecular FormulaC24H25F6NO3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(OC(C)C2CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C(=O)O
InChIInChI=1S/C24H25F6NO3/c1-14(22(32)33)8-16-4-3-5-20(9-16)34-15(2)18-12-31(13-18)11-17-10-19(23(25,26)27)6-7-21(17)24(28,29)30/h3-7,9-10,14-15,18H,8,11-13H2,1-2H3,(H,32,33)
InChIKeyKMZNNRCKEWQFAV-UHFFFAOYSA-N
XLogP5.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane
CID 144899232
3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 122684884
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
methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
CID 118301821
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]-3-cyclopropylpropanoic acid
CID 118296128
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]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid
CID 123315795
2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684643
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
CID 67530586
CID 67530586

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid (CID 144899258) is 3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid is CC(Cc1cccc(OC(C)C2CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C(=O)O.
What is the InChIKey of 3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is KMZNNRCKEWQFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO3/c1-14(22(32)33)8-16-4-3-5-20(9-16)34-15(2)18-12-31(13-18)11-17-10-19(23(25,26)27)6-7-21(17)24(28,29)30/h3-7,9-10,14-15,18H,8,11-13H2,1-2H3,(H,32,33).
What are the key properties of 3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid?
3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 489.46 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 144899258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).