(3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine

C17H22FN3O2S — CID 124945183

IUPAC(3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
SMILESCS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H22FN3O2S/c1-24(22,23)17-10-19-20-16(17)9-14-3-2-8-21(12-14)11-13-4-6-15(18)7-5-13/h4-7,10,14H,2-3,8-9,11-12H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyBPDISRMMOYPNLJ-CQSZACIVSA-N
MW351.45 g/mol
LogP2.41
Rot. Bonds5

About (3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine

(3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine (PubChem CID 124945183) has the molecular formula C17H22FN3O2S and a molecular weight of 351.45 g/mol. Its IUPAC name is (3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name(3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
PubChem CID124945183
Molecular FormulaC17H22FN3O2S
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name(3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
SMILESCS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H22FN3O2S/c1-24(22,23)17-10-19-20-16(17)9-14-3-2-8-21(12-14)11-13-4-6-15(18)7-5-13/h4-7,10,14H,2-3,8-9,11-12H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyBPDISRMMOYPNLJ-CQSZACIVSA-N
XLogP2.41
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine
CID 124981670
(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)piperidine
CID 124986594
1-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 110106730
2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 124942284
(3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 125022959
(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperidine
CID 125007759
2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine
CID 124973199
(3S)-1-(1H-imidazol-5-ylmethyl)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 124980427
2-[[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyrazine
CID 125017567
5-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 127244850
3-[[2-[[3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 110149747
2-amino-1-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 124995648

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine?
The IUPAC name of (3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine (CID 124945183) is (3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine.
What is the SMILES notation for (3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine?
The canonical SMILES for (3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine is CS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(Cc2ccc(F)cc2)C1.
What is the InChIKey of (3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine?
The InChIKey is BPDISRMMOYPNLJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22FN3O2S/c1-24(22,23)17-10-19-20-16(17)9-14-3-2-8-21(12-14)11-13-4-6-15(18)7-5-13/h4-7,10,14H,2-3,8-9,11-12H2,1H3,(H,19,20)/t14-/m1/s1.
What are the key properties of (3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine?
(3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine has a molecular weight of 351.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine is sourced from PubChem (CID 124945183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).