(3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine

C21H20F3N3O3S — CID 71559032

IUPAC(3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine
SMILESO=S(=O)(c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(F)cc2)cc1F)n1cccn1
InChIInChI=1S/C21H20F3N3O3S/c22-16-4-2-14(3-5-16)17-6-8-25-12-15(17)13-30-20-10-19(24)21(11-18(20)23)31(28,29)27-9-1-7-26-27/h1-5,7,9-11,15,17,25H,6,8,12-13H2/t15-,17-/m1/s1
InChIKeyRXEGZIXPUZCKFO-NVXWUHKLSA-N
MW451.47 g/mol
LogP3.31
Rot. Bonds6

About (3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine

(3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine (PubChem CID 71559032) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is (3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine.

Molecular Properties

Compound Name(3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine
PubChem CID71559032
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name(3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine
SMILESO=S(=O)(c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(F)cc2)cc1F)n1cccn1
InChIInChI=1S/C21H20F3N3O3S/c22-16-4-2-14(3-5-16)17-6-8-25-12-15(17)13-30-20-10-19(24)21(11-18(20)23)31(28,29)27-9-1-7-26-27/h1-5,7,9-11,15,17,25H,6,8,12-13H2/t15-,17-/m1/s1
InChIKeyRXEGZIXPUZCKFO-NVXWUHKLSA-N
XLogP3.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluorophenyl]sulfonylacetamide
CID 71559036
4-[[(3S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(2-methylpropyl)benzenesulfonamide
CID 129065728
2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111365
(3S,4R)-3-[(5-bromo-2-chlorophenoxy)methyl]-4-(4-fluorophenyl)piperidine
CID 25110715
3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine
CID 19832107
(3S,4R)-4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidine
CID 139721977
(3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842104
(3S,4R)-3-(1,3-dihydro-2-benzofuran-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 71652161
[4-(4-fluorophenyl)piperidin-3-yl]methanamine
CID 82611721
2-ethyl-3-[(4-phenylpiperidin-3-yl)methoxy]pyridine
CID 69448397
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
CID 50986975
(3R,4R)-4-phenyl-3-[(2-phenylphenoxy)methyl]piperidine
CID 69451601

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine?
The IUPAC name of (3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine (CID 71559032) is (3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine.
What is the SMILES notation for (3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine?
The canonical SMILES for (3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine is O=S(=O)(c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(F)cc2)cc1F)n1cccn1.
What is the InChIKey of (3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine?
The InChIKey is RXEGZIXPUZCKFO-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c22-16-4-2-14(3-5-16)17-6-8-25-12-15(17)13-30-20-10-19(24)21(11-18(20)23)31(28,29)27-9-1-7-26-27/h1-5,7,9-11,15,17,25H,6,8,12-13H2/t15-,17-/m1/s1.
What are the key properties of (3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine?
(3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine has a molecular weight of 451.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2,5-difluoro-4-pyrazol-1-ylsulfonylphenoxy)methyl]-4-(4-fluorophenyl)piperidine is sourced from PubChem (CID 71559032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).