5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid

C23H22F5NO3 — CID 118353767

IUPAC5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OC2CCCN(Cc3ccc(F)cc3C(F)(F)F)C2)cc1F
InChIInChI=1S/C23H22F5NO3/c24-15-6-5-14(19(8-15)23(26,27)28)11-29-7-1-2-16(12-29)32-21-10-20(25)18(22(30)31)9-17(21)13-3-4-13/h5-6,8-10,13,16H,1-4,7,11-12H2,(H,30,31)
InChIKeyWTLYMEJKOYCPIF-UHFFFAOYSA-N
MW455.42 g/mol
LogP5.60
Rot. Bonds6

About 5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid

5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid (PubChem CID 118353767) has the molecular formula C23H22F5NO3 and a molecular weight of 455.42 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
PubChem CID118353767
Molecular FormulaC23H22F5NO3
Molecular Weight455.42 g/mol
Exact Mass455.15
IUPAC Name5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OC2CCCN(Cc3ccc(F)cc3C(F)(F)F)C2)cc1F
InChIInChI=1S/C23H22F5NO3/c24-15-6-5-14(19(8-15)23(26,27)28)11-29-7-1-2-16(12-29)32-21-10-20(25)18(22(30)31)9-17(21)13-3-4-13/h5-6,8-10,13,16H,1-4,7,11-12H2,(H,30,31)
InChIKeyWTLYMEJKOYCPIF-UHFFFAOYSA-N
XLogP5.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 129315159
5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118111029
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid
CID 118353523
5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144849875
4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118120532
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681
5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
CID 144850616
4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 129315150

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid (CID 118353767) is 5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid is O=C(O)c1cc(C2CC2)c(OC2CCCN(Cc3ccc(F)cc3C(F)(F)F)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid?
The InChIKey is WTLYMEJKOYCPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5NO3/c24-15-6-5-14(19(8-15)23(26,27)28)11-29-7-1-2-16(12-29)32-21-10-20(25)18(22(30)31)9-17(21)13-3-4-13/h5-6,8-10,13,16H,1-4,7,11-12H2,(H,30,31).
What are the key properties of 5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid?
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid has a molecular weight of 455.42 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 118353767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).