(3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol

C21H24FNO2S — CID 50960721

IUPAC(3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol
SMILESCC(C)(O)C#Cc1ccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)s1
InChIInChI=1S/C21H24FNO2S/c1-21(2,25)11-9-17-7-8-18(26-17)13-23-12-10-19(20(24)14-23)15-3-5-16(22)6-4-15/h3-8,19-20,24-25H,10,12-14H2,1-2H3/t19-,20+/m0/s1
InChIKeyOWROGYRXWBLERQ-VQTJNVASSA-N
MW373.49 g/mol
LogP3.36
Rot. Bonds3

About (3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol

(3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol (PubChem CID 50960721) has the molecular formula C21H24FNO2S and a molecular weight of 373.49 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol
PubChem CID50960721
Molecular FormulaC21H24FNO2S
Molecular Weight373.49 g/mol
Exact Mass373.15
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol
SMILESCC(C)(O)C#Cc1ccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)s1
InChIInChI=1S/C21H24FNO2S/c1-21(2,25)11-9-17-7-8-18(26-17)13-23-12-10-19(20(24)14-23)15-3-5-16(22)6-4-15/h3-8,19-20,24-25H,10,12-14H2,1-2H3/t19-,20+/m0/s1
InChIKeyOWROGYRXWBLERQ-VQTJNVASSA-N
XLogP3.36
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol (CID 50960721) is (3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol is CC(C)(O)C#Cc1ccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)s1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol?
The InChIKey is OWROGYRXWBLERQ-VQTJNVASSA-N. The full InChI is InChI=1S/C21H24FNO2S/c1-21(2,25)11-9-17-7-8-18(26-17)13-23-12-10-19(20(24)14-23)15-3-5-16(22)6-4-15/h3-8,19-20,24-25H,10,12-14H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol?
(3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol has a molecular weight of 373.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluorophenyl)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 50960721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).