5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid

C23H23F4NO5S — CID 118110655

IUPAC5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OCC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C23H23F4NO5S/c24-20-12-21(18(15-1-2-15)11-19(20)22(29)30)33-13-14-7-9-28(10-8-14)34(31,32)17-5-3-16(4-6-17)23(25,26)27/h3-6,11-12,14-15H,1-2,7-10,13H2,(H,29,30)
InChIKeyYYHXYBMWYXTEHA-UHFFFAOYSA-N
MW501.50 g/mol
LogP4.90
Rot. Bonds7

About 5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid

5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid (PubChem CID 118110655) has the molecular formula C23H23F4NO5S and a molecular weight of 501.50 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid
PubChem CID118110655
Molecular FormulaC23H23F4NO5S
Molecular Weight501.50 g/mol
Exact Mass501.12
IUPAC Name5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OCC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C23H23F4NO5S/c24-20-12-21(18(15-1-2-15)11-19(20)22(29)30)33-13-14-7-9-28(10-8-14)34(31,32)17-5-3-16(4-6-17)23(25,26)27/h3-6,11-12,14-15H,1-2,7-10,13H2,(H,29,30)
InChIKeyYYHXYBMWYXTEHA-UHFFFAOYSA-N
XLogP4.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 90016499
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methoxy]benzamide;5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]methoxy]benzamide
CID 159938104
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145132006
5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid
CID 171927685
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]methoxy]benzamide
CID 118120413
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118120580
4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110940
5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid
CID 146462018
1-[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorophenyl]ethanone
CID 123451180
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid (CID 118110655) is 5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid is O=C(O)c1cc(C2CC2)c(OCC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid?
The InChIKey is YYHXYBMWYXTEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO5S/c24-20-12-21(18(15-1-2-15)11-19(20)22(29)30)33-13-14-7-9-28(10-8-14)34(31,32)17-5-3-16(4-6-17)23(25,26)27/h3-6,11-12,14-15H,1-2,7-10,13H2,(H,29,30).
What are the key properties of 5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid?
5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid has a molecular weight of 501.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 118110655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).