(3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione

C18H22F3NO3 — CID 139188973

IUPAC(3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione
SMILESCC(C)(C)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)C(=O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-17(2,3)15(24)14-12(18(19,20)21)9-13(23)22(16(14)25)10-11-7-5-4-6-8-11/h4-8,12,14-15,24H,9-10H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyYDOXGCSWROSWDU-AEGPPILISA-N
MW357.37 g/mol
LogP3.15
Rot. Bonds3

About (3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione

(3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione (PubChem CID 139188973) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione
PubChem CID139188973
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name(3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione
SMILESCC(C)(C)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)C(=O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-17(2,3)15(24)14-12(18(19,20)21)9-13(23)22(16(14)25)10-11-7-5-4-6-8-11/h4-8,12,14-15,24H,9-10H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyYDOXGCSWROSWDU-AEGPPILISA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285
1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione
CID 154985863
1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
CID 86231924
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
(3R)-1-benzyl-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione
CID 139260110
N'-(1-benzyl-2,5-dioxopyrrolidin-3-yl)benzohydrazide
CID 4101151
2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 6923602
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 3449476
(3R)-1-benzyl-3-(dipropylamino)pyrrolidine-2,5-dione
CID 945717
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093
N,N'-bis[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]oxamide
CID 11191037

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione?
The IUPAC name of (3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione (CID 139188973) is (3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione.
What is the SMILES notation for (3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione?
The canonical SMILES for (3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione is CC(C)(C)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)C(=O)C[C@@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione?
The InChIKey is YDOXGCSWROSWDU-AEGPPILISA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-17(2,3)15(24)14-12(18(19,20)21)9-13(23)22(16(14)25)10-11-7-5-4-6-8-11/h4-8,12,14-15,24H,9-10H2,1-3H3/t12-,14-,15+/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione?
(3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione has a molecular weight of 357.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione is sourced from PubChem (CID 139188973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).