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

C22H22F3NO3 — CID 139188975

IUPAC(3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione
SMILESO=C1C[C@@H](C(F)(F)F)[C@H]([C@H](O)CCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H22F3NO3/c23-22(24,25)17-13-19(28)26(14-16-9-5-2-6-10-16)21(29)20(17)18(27)12-11-15-7-3-1-4-8-15/h1-10,17-18,20,27H,11-14H2/t17-,18-,20-/m1/s1
InChIKeyVBUXWVKEXQXOAH-QWFCFKBJSA-N
MW405.42 g/mol
LogP3.73
Rot. Bonds6

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

(3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione (PubChem CID 139188975) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione
PubChem CID139188975
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name(3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione
SMILESO=C1C[C@@H](C(F)(F)F)[C@H]([C@H](O)CCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H22F3NO3/c23-22(24,25)17-13-19(28)26(14-16-9-5-2-6-10-16)21(29)20(17)18(27)12-11-15-7-3-1-4-8-15/h1-10,17-18,20,27H,11-14H2/t17-,18-,20-/m1/s1
InChIKeyVBUXWVKEXQXOAH-QWFCFKBJSA-N
XLogP3.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione?
The IUPAC name of (3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione (CID 139188975) is (3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione.
What is the SMILES notation for (3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione?
The canonical SMILES for (3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione is O=C1C[C@@H](C(F)(F)F)[C@H]([C@H](O)CCc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione?
The InChIKey is VBUXWVKEXQXOAH-QWFCFKBJSA-N. The full InChI is InChI=1S/C22H22F3NO3/c23-22(24,25)17-13-19(28)26(14-16-9-5-2-6-10-16)21(29)20(17)18(27)12-11-15-7-3-1-4-8-15/h1-10,17-18,20,27H,11-14H2/t17-,18-,20-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione?
(3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione has a molecular weight of 405.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-3-[(1R)-1-hydroxy-3-phenylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione is sourced from PubChem (CID 139188975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).