5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid

C19H18F3NO6S — CID 18333750

IUPAC5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCC(O)CN1S(=O)(=O)c1ccc(OCc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C19H18F3NO6S/c20-15-7-11(8-16(21)18(15)22)10-29-13-2-4-14(5-3-13)30(27,28)23-9-12(24)1-6-17(23)19(25)26/h2-5,7-8,12,17,24H,1,6,9-10H2,(H,25,26)
InChIKeyHRHJVKPLAKARMS-UHFFFAOYSA-N
MW445.42 g/mol
LogP2.28
Rot. Bonds6

About 5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid

5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid (PubChem CID 18333750) has the molecular formula C19H18F3NO6S and a molecular weight of 445.42 g/mol. Its IUPAC name is 5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
PubChem CID18333750
Molecular FormulaC19H18F3NO6S
Molecular Weight445.42 g/mol
Exact Mass445.08
IUPAC Name5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCC(O)CN1S(=O)(=O)c1ccc(OCc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C19H18F3NO6S/c20-15-7-11(8-16(21)18(15)22)10-29-13-2-4-14(5-3-13)30(27,28)23-9-12(24)1-6-17(23)19(25)26/h2-5,7-8,12,17,24H,1,6,9-10H2,(H,25,26)
InChIKeyHRHJVKPLAKARMS-UHFFFAOYSA-N
XLogP2.28
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid (CID 18333750) is 5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid is O=C(O)C1CCC(O)CN1S(=O)(=O)c1ccc(OCc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid?
The InChIKey is HRHJVKPLAKARMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO6S/c20-15-7-11(8-16(21)18(15)22)10-29-13-2-4-14(5-3-13)30(27,28)23-9-12(24)1-6-17(23)19(25)26/h2-5,7-8,12,17,24H,1,6,9-10H2,(H,25,26).
What are the key properties of 5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid?
5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid has a molecular weight of 445.42 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 18333750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).