5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid

C23H23F4NO5S — CID 146462018

IUPAC5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OCC2(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCNCC2)cc1F
InChIInChI=1S/C23H23F4NO5S/c24-19-12-20(17(14-4-5-14)11-18(19)21(29)30)33-13-22(6-8-28-9-7-22)34(31,32)16-3-1-2-15(10-16)23(25,26)27/h1-3,10-12,14,28H,4-9,13H2,(H,29,30)
InChIKeyGHRBXGMNWVZGKE-UHFFFAOYSA-N
MW501.50 g/mol
LogP4.39
Rot. Bonds7

About 5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid

5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid (PubChem CID 146462018) has the molecular formula C23H23F4NO5S and a molecular weight of 501.50 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid
PubChem CID146462018
Molecular FormulaC23H23F4NO5S
Molecular Weight501.50 g/mol
Exact Mass501.12
IUPAC Name5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OCC2(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCNCC2)cc1F
InChIInChI=1S/C23H23F4NO5S/c24-19-12-20(17(14-4-5-14)11-18(19)21(29)30)33-13-22(6-8-28-9-7-22)34(31,32)16-3-1-2-15(10-16)23(25,26)27/h1-3,10-12,14,28H,4-9,13H2,(H,29,30)
InChIKeyGHRBXGMNWVZGKE-UHFFFAOYSA-N
XLogP4.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid
CID 118110655
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 118353890
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 90016499
5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-1-ethylsulfonyl-3-methylazetidin-1-ium-3-yl]methoxy]-2-fluorobenzoic acid
CID 118353700
4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
CID 86703758
4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride
CID 118648941
4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 129315150
methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate
CID 87251554
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide
CID 90016208
1-[5-cyclopropyl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]phenyl]ethanone
CID 123283046
4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118120513

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid (CID 146462018) is 5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid is O=C(O)c1cc(C2CC2)c(OCC2(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCNCC2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid?
The InChIKey is GHRBXGMNWVZGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO5S/c24-19-12-20(17(14-4-5-14)11-18(19)21(29)30)33-13-22(6-8-28-9-7-22)34(31,32)16-3-1-2-15(10-16)23(25,26)27/h1-3,10-12,14,28H,4-9,13H2,(H,29,30).
What are the key properties of 5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid?
5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid has a molecular weight of 501.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 146462018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).