4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid

C22H19ClF5NO3 — CID 129315150

IUPAC4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OCC2(F)CN(Cc3ccc(Cl)cc3C(F)(F)F)C2)cc1F
InChIInChI=1S/C22H19ClF5NO3/c23-14-4-3-13(17(5-14)22(26,27)28)8-29-9-21(25,10-29)11-32-19-7-18(24)16(20(30)31)6-15(19)12-1-2-12/h3-7,12H,1-2,8-11H2,(H,30,31)
InChIKeyONCAKLXUNRGQHD-UHFFFAOYSA-N
MW475.84 g/mol
LogP5.68
Rot. Bonds7

About 4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid

4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid (PubChem CID 129315150) has the molecular formula C22H19ClF5NO3 and a molecular weight of 475.84 g/mol. Its IUPAC name is 4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
PubChem CID129315150
Molecular FormulaC22H19ClF5NO3
Molecular Weight475.84 g/mol
Exact Mass475.10
IUPAC Name4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OCC2(F)CN(Cc3ccc(Cl)cc3C(F)(F)F)C2)cc1F
InChIInChI=1S/C22H19ClF5NO3/c23-14-4-3-13(17(5-14)22(26,27)28)8-29-9-21(25,10-29)11-32-19-7-18(24)16(20(30)31)6-15(19)12-1-2-12/h3-7,12H,1-2,8-11H2,(H,30,31)
InChIKeyONCAKLXUNRGQHD-UHFFFAOYSA-N
XLogP5.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.84
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylate;sulfane
CID 159934890
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 118353890
4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride
CID 118648941
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 144849863
[4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone
CID 138699778
4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide
CID 145194270
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 122700035
1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine
CID 130184584
4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 118120589
4-[[1-[(4-bromo-3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[(4-bromo-2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N-methylsulfonylbenzamide
CID 157471609

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
The IUPAC name of 4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid (CID 129315150) is 4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
The canonical SMILES for 4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(OCC2(F)CN(Cc3ccc(Cl)cc3C(F)(F)F)C2)cc1F.
What is the InChIKey of 4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
The InChIKey is ONCAKLXUNRGQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF5NO3/c23-14-4-3-13(17(5-14)22(26,27)28)8-29-9-21(25,10-29)11-32-19-7-18(24)16(20(30)31)6-15(19)12-1-2-12/h3-7,12H,1-2,8-11H2,(H,30,31).
What are the key properties of 4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid has a molecular weight of 475.84 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid is sourced from PubChem (CID 129315150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).