5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide

C24H26F3N3O2S — CID 55855211

IUPAC5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCSCC2)cc1)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H26F3N3O2S/c25-24(26,27)20-3-1-2-18(12-20)15-30-16-19(13-22(30)31)23(32)28-14-17-4-6-21(7-5-17)29-8-10-33-11-9-29/h1-7,12,19H,8-11,13-16H2,(H,28,32)
InChIKeySWRUQSGLLOHAFW-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.92
Rot. Bonds6

About 5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide

5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 55855211) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is 5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID55855211
Molecular FormulaC24H26F3N3O2S
Molecular Weight477.55 g/mol
Exact Mass477.17
IUPAC Name5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCSCC2)cc1)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H26F3N3O2S/c25-24(26,27)20-3-1-2-18(12-20)15-30-16-19(13-22(30)31)23(32)28-14-17-4-6-21(7-5-17)29-8-10-33-11-9-29/h1-7,12,19H,8-11,13-16H2,(H,28,32)
InChIKeySWRUQSGLLOHAFW-UHFFFAOYSA-N
XLogP3.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46489423
N-[(3-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55738809
N-(furan-3-ylmethyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55839182
N-(2-amino-2-methylpropyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119627320
(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 93018032
N-[[3-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47041524
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55758677
2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119249849
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 120948451
N-[[2-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47040518
N-[2-(N-methylanilino)ethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55740906
N-(2-iodophenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55738631

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 55855211) is 5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc(N2CCSCC2)cc1)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is SWRUQSGLLOHAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c25-24(26,27)20-3-1-2-18(12-20)15-30-16-19(13-22(30)31)23(32)28-14-17-4-6-21(7-5-17)29-8-10-33-11-9-29/h1-7,12,19H,8-11,13-16H2,(H,28,32).
What are the key properties of 5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 477.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55855211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).