2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide

C22H25F3N4O5S — CID 66765520

IUPAC2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
SMILESC=CCNC(=O)c1coc(C2CCCN2Cc2ccccc2CCC(=O)NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C22H25F3N4O5S/c1-2-11-26-20(31)17-14-34-21(27-17)18-8-5-12-29(18)13-16-7-4-3-6-15(16)9-10-19(30)28-35(32,33)22(23,24)25/h2-4,6-7,14,18H,1,5,8-13H2,(H,26,31)(H,28,30)
InChIKeyQLCXLQYSFNFREF-UHFFFAOYSA-N
MW514.53 g/mol
LogP2.83
Rot. Bonds10

About 2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide

2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide (PubChem CID 66765520) has the molecular formula C22H25F3N4O5S and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
PubChem CID66765520
Molecular FormulaC22H25F3N4O5S
Molecular Weight514.53 g/mol
Exact Mass514.15
IUPAC Name2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
SMILESC=CCNC(=O)c1coc(C2CCCN2Cc2ccccc2CCC(=O)NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C22H25F3N4O5S/c1-2-11-26-20(31)17-14-34-21(27-17)18-8-5-12-29(18)13-16-7-4-3-6-15(16)9-10-19(30)28-35(32,33)22(23,24)25/h2-4,6-7,14,18H,1,5,8-13H2,(H,26,31)(H,28,30)
InChIKeyQLCXLQYSFNFREF-UHFFFAOYSA-N
XLogP2.83
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide (CID 66765520) is 2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide is C=CCNC(=O)c1coc(C2CCCN2Cc2ccccc2CCC(=O)NS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
The InChIKey is QLCXLQYSFNFREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O5S/c1-2-11-26-20(31)17-14-34-21(27-17)18-8-5-12-29(18)13-16-7-4-3-6-15(16)9-10-19(30)28-35(32,33)22(23,24)25/h2-4,6-7,14,18H,1,5,8-13H2,(H,26,31)(H,28,30).
What are the key properties of 2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 66765520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).