1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one

C22H23ClF3NO2 — CID 59551986

IUPAC1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H](c1ccccc1)[C@@H](OCCCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClF3NO2/c23-18-11-9-17(10-12-18)21(29-15-5-13-22(24,25)26)20(16-6-2-1-3-7-16)27-14-4-8-19(27)28/h1-3,6-7,9-12,20-21H,4-5,8,13-15H2/t20-,21+/m1/s1
InChIKeyHCHXXOKODDNRAD-RTWAWAEBSA-N
MW425.88 g/mol
LogP6.10
Rot. Bonds8

About 1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one

1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one (PubChem CID 59551986) has the molecular formula C22H23ClF3NO2 and a molecular weight of 425.88 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one
PubChem CID59551986
Molecular FormulaC22H23ClF3NO2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC Name1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H](c1ccccc1)[C@@H](OCCCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClF3NO2/c23-18-11-9-17(10-12-18)21(29-15-5-13-22(24,25)26)20(16-6-2-1-3-7-16)27-14-4-8-19(27)28/h1-3,6-7,9-12,20-21H,4-5,8,13-15H2/t20-,21+/m1/s1
InChIKeyHCHXXOKODDNRAD-RTWAWAEBSA-N
XLogP6.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-methylmorpholin-3-one
CID 71663525
Pyrrolidine, 1-benzyl-3-(p-chloro-alpha-phenylbenzyloxy)-
CID 3025248
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CID 10569277
(2S,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10641021
1-[2-[Bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-2-one
CID 11726266
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-4-methylmorpholin-3-one
CID 71663527
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CID 56741296
US11407721, Example 40
CID 86282331
(4R)-1-[(1S)-1-phenylethyl]-4-phenylmethoxypyrrolidin-2-one
CID 134918156
3-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one (CID 59551986) is 1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one is O=C1CCCN1[C@H](c1ccccc1)[C@@H](OCCCC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one?
The InChIKey is HCHXXOKODDNRAD-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H23ClF3NO2/c23-18-11-9-17(10-12-18)21(29-15-5-13-22(24,25)26)20(16-6-2-1-3-7-16)27-14-4-8-19(27)28/h1-3,6-7,9-12,20-21H,4-5,8,13-15H2/t20-,21+/m1/s1.
What are the key properties of 1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one?
1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one has a molecular weight of 425.88 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(4-chlorophenyl)-1-phenyl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 59551986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).