(6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C26H30F3N3O3 — CID 122601059

IUPAC(6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCN1C[C@H](O)C[C@H]1C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C26H30F3N3O3/c1-30-16-22(33)13-23(30)25(35)31-15-21(11-10-18-6-3-2-4-7-18)32(24(34)17-31)14-19-8-5-9-20(12-19)26(27,28)29/h2-9,12,21-23,33H,10-11,13-17H2,1H3/t21-,22+,23-/m0/s1
InChIKeyFLLOVFBIYMFBHY-ZRBLBEILSA-N
MW489.54 g/mol
LogP2.94
Rot. Bonds6

About (6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

(6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122601059) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is (6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122601059
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name(6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCN1C[C@H](O)C[C@H]1C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C26H30F3N3O3/c1-30-16-22(33)13-23(30)25(35)31-15-21(11-10-18-6-3-2-4-7-18)32(24(34)17-31)14-19-8-5-9-20(12-19)26(27,28)29/h2-9,12,21-23,33H,10-11,13-17H2,1H3/t21-,22+,23-/m0/s1
InChIKeyFLLOVFBIYMFBHY-ZRBLBEILSA-N
XLogP2.94
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122601059) is (6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is CN1C[C@H](O)C[C@H]1C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is FLLOVFBIYMFBHY-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-30-16-22(33)13-23(30)25(35)31-15-21(11-10-18-6-3-2-4-7-18)32(24(34)17-31)14-19-8-5-9-20(12-19)26(27,28)29/h2-9,12,21-23,33H,10-11,13-17H2,1H3/t21-,22+,23-/m0/s1.
What are the key properties of (6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 489.54 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carbonyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122601059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).