2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid

C20H18F5NO6S — CID 174447941

IUPAC2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
SMILESO=C(O)C1(F)CCC(O)CN1S(=O)(=O)c1ccc(OCc2cc(F)ccc2C(F)(F)F)cc1
InChIInChI=1S/C20H18F5NO6S/c21-13-1-6-17(20(23,24)25)12(9-13)11-32-15-2-4-16(5-3-15)33(30,31)26-10-14(27)7-8-19(26,22)18(28)29/h1-6,9,14,27H,7-8,10-11H2,(H,28,29)
InChIKeyISROCAQCEYJXOO-UHFFFAOYSA-N
MW495.42 g/mol
LogP3.32
Rot. Bonds6

About 2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid

2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid (PubChem CID 174447941) has the molecular formula C20H18F5NO6S and a molecular weight of 495.42 g/mol. Its IUPAC name is 2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
PubChem CID174447941
Molecular FormulaC20H18F5NO6S
Molecular Weight495.42 g/mol
Exact Mass495.08
IUPAC Name2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
SMILESO=C(O)C1(F)CCC(O)CN1S(=O)(=O)c1ccc(OCc2cc(F)ccc2C(F)(F)F)cc1
InChIInChI=1S/C20H18F5NO6S/c21-13-1-6-17(20(23,24)25)12(9-13)11-32-15-2-4-16(5-3-15)33(30,31)26-10-14(27)7-8-19(26,22)18(28)29/h1-6,9,14,27H,7-8,10-11H2,(H,28,29)
InChIKeyISROCAQCEYJXOO-UHFFFAOYSA-N
XLogP3.32
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-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 2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid?
The IUPAC name of 2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid (CID 174447941) is 2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid.
What is the SMILES notation for 2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid?
The canonical SMILES for 2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid is O=C(O)C1(F)CCC(O)CN1S(=O)(=O)c1ccc(OCc2cc(F)ccc2C(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid?
The InChIKey is ISROCAQCEYJXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5NO6S/c21-13-1-6-17(20(23,24)25)12(9-13)11-32-15-2-4-16(5-3-15)33(30,31)26-10-14(27)7-8-19(26,22)18(28)29/h1-6,9,14,27H,7-8,10-11H2,(H,28,29).
What are the key properties of 2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid?
2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid has a molecular weight of 495.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid is sourced from PubChem (CID 174447941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).