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

C19H20FNO2S — CID 50975973

IUPAC(3S,4S)-4-(4-fluorophenyl)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol
SMILESOCC#Cc1csc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)c1
InChIInChI=1S/C19H20FNO2S/c20-16-5-3-15(4-6-16)18-7-8-21(12-19(18)23)11-17-10-14(13-24-17)2-1-9-22/h3-6,10,13,18-19,22-23H,7-9,11-12H2/t18-,19+/m0/s1
InChIKeyMOIMGVPIPIIXDV-RBUKOAKNSA-N
MW345.44 g/mol
LogP2.58
Rot. Bonds3

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

(3S,4S)-4-(4-fluorophenyl)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol (PubChem CID 50975973) has the molecular formula C19H20FNO2S and a molecular weight of 345.44 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol
PubChem CID50975973
Molecular FormulaC19H20FNO2S
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol
SMILESOCC#Cc1csc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)c1
InChIInChI=1S/C19H20FNO2S/c20-16-5-3-15(4-6-16)18-7-8-21(12-19(18)23)11-17-10-14(13-24-17)2-1-9-22/h3-6,10,13,18-19,22-23H,7-9,11-12H2/t18-,19+/m0/s1
InChIKeyMOIMGVPIPIIXDV-RBUKOAKNSA-N
XLogP2.58
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.58
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-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol (CID 50975973) is (3S,4S)-4-(4-fluorophenyl)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol is OCC#Cc1csc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)c1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol?
The InChIKey is MOIMGVPIPIIXDV-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H20FNO2S/c20-16-5-3-15(4-6-16)18-7-8-21(12-19(18)23)11-17-10-14(13-24-17)2-1-9-22/h3-6,10,13,18-19,22-23H,7-9,11-12H2/t18-,19+/m0/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol?
(3S,4S)-4-(4-fluorophenyl)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol has a molecular weight of 345.44 g/mol, XLogP of 2.58, 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-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 50975973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).