4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one

C19H20F3NO2 — CID 50963948

IUPAC4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C19H20F3NO2/c20-19(21,22)9-7-18(25)23-10-8-16(17(24)12-23)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16-17,24H,7-10,12H2/t16-,17+/m0/s1
InChIKeyMHVLPOGDEDMIJU-DLBZAZTESA-N
MW351.37 g/mol
LogP3.86
Rot. Bonds3

About 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one (PubChem CID 50963948) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one
PubChem CID50963948
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C19H20F3NO2/c20-19(21,22)9-7-18(25)23-10-8-16(17(24)12-23)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16-17,24H,7-10,12H2/t16-,17+/m0/s1
InChIKeyMHVLPOGDEDMIJU-DLBZAZTESA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one (CID 50963948) is 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one?
The InChIKey is MHVLPOGDEDMIJU-DLBZAZTESA-N. The full InChI is InChI=1S/C19H20F3NO2/c20-19(21,22)9-7-18(25)23-10-8-16(17(24)12-23)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16-17,24H,7-10,12H2/t16-,17+/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one has a molecular weight of 351.37 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 50963948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).