4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid

C24H26F3NO7S — CID 18723195

IUPAC4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCC(Oc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)CCOCC1
InChIInChI=1S/C24H26F3NO7S/c25-24(26,27)17-1-3-18(4-2-17)34-19-5-7-20(8-6-19)35-21-9-13-28(14-10-21)36(31,32)23(22(29)30)11-15-33-16-12-23/h1-8,21H,9-16H2,(H,29,30)
InChIKeyNIBMTFRAANYCTJ-UHFFFAOYSA-N
MW529.53 g/mol
LogP4.30
Rot. Bonds7

About 4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid

4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid (PubChem CID 18723195) has the molecular formula C24H26F3NO7S and a molecular weight of 529.53 g/mol. Its IUPAC name is 4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid
PubChem CID18723195
Molecular FormulaC24H26F3NO7S
Molecular Weight529.53 g/mol
Exact Mass529.14
IUPAC Name4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCC(Oc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)CCOCC1
InChIInChI=1S/C24H26F3NO7S/c25-24(26,27)17-1-3-18(4-2-17)34-19-5-7-20(8-6-19)35-21-9-13-28(14-10-21)36(31,32)23(22(29)30)11-15-33-16-12-23/h1-8,21H,9-16H2,(H,29,30)
InChIKeyNIBMTFRAANYCTJ-UHFFFAOYSA-N
XLogP4.30
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 22052582
4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide
CID 142651702
1-cyclopropyl-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide
CID 22052601
1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 154300447
2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613333
N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide
CID 22052587
methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate
CID 22052652
2-[1-benzyl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidin-4-yl]-N-hydroxyacetamide
CID 139931403
1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 46938619
N-hydroxy-1-[(4-hydroxyphenyl)iminomethyl]-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 139931376
N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide
CID 23377578
1-(1-methylpiperidin-4-yl)sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine
CID 59989393

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid?
The IUPAC name of 4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid (CID 18723195) is 4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid is O=C(O)C1(S(=O)(=O)N2CCC(Oc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)CCOCC1.
What is the InChIKey of 4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid?
The InChIKey is NIBMTFRAANYCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO7S/c25-24(26,27)17-1-3-18(4-2-17)34-19-5-7-20(8-6-19)35-21-9-13-28(14-10-21)36(31,32)23(22(29)30)11-15-33-16-12-23/h1-8,21H,9-16H2,(H,29,30).
What are the key properties of 4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid?
4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid has a molecular weight of 529.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 18723195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).