(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one

C19H21F2NO2S — CID 87484217

IUPAC(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one
SMILESO=C1CCC[C@H](/C=C/[C@@H](O)C(F)(F)c2ccccc2)N1CC#CCS
InChIInChI=1S/C19H21F2NO2S/c20-19(21,15-7-2-1-3-8-15)17(23)12-11-16-9-6-10-18(24)22(16)13-4-5-14-25/h1-3,7-8,11-12,16-17,23,25H,6,9-10,13-14H2/b12-11+/t16-,17-/m1/s1
InChIKeyFWBSSXZRZFZDAM-CSLLIFPHSA-N
MW365.45 g/mol
LogP3.01
Rot. Bonds5

About (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one

(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one (PubChem CID 87484217) has the molecular formula C19H21F2NO2S and a molecular weight of 365.45 g/mol. Its IUPAC name is (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one.

Molecular Properties

Compound Name(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one
PubChem CID87484217
Molecular FormulaC19H21F2NO2S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one
SMILESO=C1CCC[C@H](/C=C/[C@@H](O)C(F)(F)c2ccccc2)N1CC#CCS
InChIInChI=1S/C19H21F2NO2S/c20-19(21,15-7-2-1-3-8-15)17(23)12-11-16-9-6-10-18(24)22(16)13-4-5-14-25/h1-3,7-8,11-12,16-17,23,25H,6,9-10,13-14H2/b12-11+/t16-,17-/m1/s1
InChIKeyFWBSSXZRZFZDAM-CSLLIFPHSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one?
The IUPAC name of (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one (CID 87484217) is (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one.
What is the SMILES notation for (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one?
The canonical SMILES for (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one is O=C1CCC[C@H](/C=C/[C@@H](O)C(F)(F)c2ccccc2)N1CC#CCS.
What is the InChIKey of (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one?
The InChIKey is FWBSSXZRZFZDAM-CSLLIFPHSA-N. The full InChI is InChI=1S/C19H21F2NO2S/c20-19(21,15-7-2-1-3-8-15)17(23)12-11-16-9-6-10-18(24)22(16)13-4-5-14-25/h1-3,7-8,11-12,16-17,23,25H,6,9-10,13-14H2/b12-11+/t16-,17-/m1/s1.
What are the key properties of (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one?
(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one has a molecular weight of 365.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-sulfanylbut-2-ynyl)piperidin-2-one is sourced from PubChem (CID 87484217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).