4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid

C23H21ClF5NO3 — CID 118120756

IUPAC4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F
InChIInChI=1S/C23H21ClF5NO3/c24-18-8-14(23(27,28)29)9-20(21(18)26)33-15-3-5-30(6-4-15)11-13-7-19(25)17(22(31)32)10-16(13)12-1-2-12/h7-10,12,15H,1-6,11H2,(H,31,32)
InChIKeyDQBPSBDAARLICU-UHFFFAOYSA-N
MW489.87 g/mol
LogP6.26
Rot. Bonds6

About 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid

4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid (PubChem CID 118120756) has the molecular formula C23H21ClF5NO3 and a molecular weight of 489.87 g/mol. Its IUPAC name is 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
PubChem CID118120756
Molecular FormulaC23H21ClF5NO3
Molecular Weight489.87 g/mol
Exact Mass489.11
IUPAC Name4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F
InChIInChI=1S/C23H21ClF5NO3/c24-18-8-14(23(27,28)29)9-20(21(18)26)33-15-3-5-30(6-4-15)11-13-7-19(25)17(22(31)32)10-16(13)12-1-2-12/h7-10,12,15H,1-6,11H2,(H,31,32)
InChIKeyDQBPSBDAARLICU-UHFFFAOYSA-N
XLogP6.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.87
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid with MolForge

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Related Compounds

tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
CID 118120583
5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 174984705
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
CID 118120750
tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 118110666
5-cyclopropyl-2-fluoro-N-oxo-4-[[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzamide
CID 144850879
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]benzamide
CID 118120359
tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 118120726
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]-N-oxobenzamide
CID 144850175
cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 169426454
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
1-[4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;ethane
CID 144996118

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid?
The IUPAC name of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid (CID 118120756) is 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid?
The canonical SMILES for 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F.
What is the InChIKey of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid?
The InChIKey is DQBPSBDAARLICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF5NO3/c24-18-8-14(23(27,28)29)9-20(21(18)26)33-15-3-5-30(6-4-15)11-13-7-19(25)17(22(31)32)10-16(13)12-1-2-12/h7-10,12,15H,1-6,11H2,(H,31,32).
What are the key properties of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid?
4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid has a molecular weight of 489.87 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid is sourced from PubChem (CID 118120756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).