(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

C20H22FN3OS — CID 50953514

IUPAC(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)C[C@H]1O
InChIInChI=1S/C20H22FN3OS/c1-13-7-9-26-20(13)17-6-8-24(12-18(17)25)11-15-10-22-23-19(15)14-2-4-16(21)5-3-14/h2-5,7,9-10,17-18,25H,6,8,11-12H2,1H3,(H,22,23)/t17-,18-/m1/s1
InChIKeyCBMWCACPNCVYJI-QZTJIDSGSA-N
MW371.48 g/mol
LogP3.94
Rot. Bonds4

About (3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (PubChem CID 50953514) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is (3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
PubChem CID50953514
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)C[C@H]1O
InChIInChI=1S/C20H22FN3OS/c1-13-7-9-26-20(13)17-6-8-24(12-18(17)25)11-15-10-22-23-19(15)14-2-4-16(21)5-3-14/h2-5,7,9-10,17-18,25H,6,8,11-12H2,1H3,(H,22,23)/t17-,18-/m1/s1
InChIKeyCBMWCACPNCVYJI-QZTJIDSGSA-N
XLogP3.94
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (CID 50953514) is (3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is Cc1ccsc1[C@@H]1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The InChIKey is CBMWCACPNCVYJI-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-13-7-9-26-20(13)17-6-8-24(12-18(17)25)11-15-10-22-23-19(15)14-2-4-16(21)5-3-14/h2-5,7,9-10,17-18,25H,6,8,11-12H2,1H3,(H,22,23)/t17-,18-/m1/s1.
What are the key properties of (3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol has a molecular weight of 371.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is sourced from PubChem (CID 50953514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).