5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid

C25H24F7NO5 — CID 174984705

IUPAC5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C23H23F4NO3.C2HF3O2/c24-21-11-15(19(14-1-2-14)12-20(21)22(29)30)13-28-9-7-18(8-10-28)31-17-5-3-16(4-6-17)23(25,26)27;3-2(4,5)1(6)7/h3-6,11-12,14,18H,1-2,7-10,13H2,(H,29,30);(H,6,7)
InChIKeyRQMOCLMPCAFKRQ-UHFFFAOYSA-N
MW551.46 g/mol
LogP6.10
Rot. Bonds6

About 5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid

5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 174984705) has the molecular formula C25H24F7NO5 and a molecular weight of 551.46 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID174984705
Molecular FormulaC25H24F7NO5
Molecular Weight551.46 g/mol
Exact Mass551.15
IUPAC Name5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C23H23F4NO3.C2HF3O2/c24-21-11-15(19(14-1-2-14)12-20(21)22(29)30)13-28-9-7-18(8-10-28)31-17-5-3-16(4-6-17)23(25,26)27;3-2(4,5)1(6)7/h3-6,11-12,14,18H,1-2,7-10,13H2,(H,29,30);(H,6,7)
InChIKeyRQMOCLMPCAFKRQ-UHFFFAOYSA-N
XLogP6.10
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]benzamide
CID 118120359
4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 118120756
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]-N-oxobenzamide
CID 144850175
5-cyclopropyl-2-fluoro-N-oxo-4-[[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzamide
CID 144850879
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
CID 118120750
N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide
CID 162572308
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
CID 118120583
4-[[(5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 144850034
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 118110666
acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 162329191

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 174984705) is 5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RQMOCLMPCAFKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO3.C2HF3O2/c24-21-11-15(19(14-1-2-14)12-20(21)22(29)30)13-28-9-7-18(8-10-28)31-17-5-3-16(4-6-17)23(25,26)27;3-2(4,5)1(6)7/h3-6,11-12,14,18H,1-2,7-10,13H2,(H,29,30);(H,6,7).
What are the key properties of 5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 551.46 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174984705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).