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(3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C22H26FN3O2S — CID 39958266

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2C[C@H](C(=O)NC[C@H](c3cccc(F)c3)N(C)C)CC2=O)cc1
InChIInChI=1S/C22H26FN3O2S/c1-25(2)20(15-5-4-6-17(23)11-15)13-24-22(28)16-12-21(27)26(14-16)18-7-9-19(29-3)10-8-18/h4-11,16,20H,12-14H2,1-3H3,(H,24,28)/t16-,20-/m1/s1
InChIKeyZVOWKENQCALEFI-OXQOHEQNSA-N
MW415.53 g/mol
LogP3.32
Rot. Bonds7

About (3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 39958266) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID39958266
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2C[C@H](C(=O)NC[C@H](c3cccc(F)c3)N(C)C)CC2=O)cc1
InChIInChI=1S/C22H26FN3O2S/c1-25(2)20(15-5-4-6-17(23)11-15)13-24-22(28)16-12-21(27)26(14-16)18-7-9-19(29-3)10-8-18/h4-11,16,20H,12-14H2,1-3H3,(H,24,28)/t16-,20-/m1/s1
InChIKeyZVOWKENQCALEFI-OXQOHEQNSA-N
XLogP3.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 39958266) is (3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1ccc(N2C[C@H](C(=O)NC[C@H](c3cccc(F)c3)N(C)C)CC2=O)cc1.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZVOWKENQCALEFI-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-25(2)20(15-5-4-6-17(23)11-15)13-24-22(28)16-12-21(27)26(14-16)18-7-9-19(29-3)10-8-18/h4-11,16,20H,12-14H2,1-3H3,(H,24,28)/t16-,20-/m1/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 39958266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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