2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide

C27H36F4N4O5S — CID 56839536

IUPAC2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide
SMILESCCCCCCCCNC(=O)c1coc([C@@H]2CCCN2Cc2cc(F)ccc2CCC(=O)NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C27H36F4N4O5S/c1-2-3-4-5-6-7-14-32-25(37)22-18-40-26(33-22)23-9-8-15-35(23)17-20-16-21(28)12-10-19(20)11-13-24(36)34-41(38,39)27(29,30)31/h10,12,16,18,23H,2-9,11,13-15,17H2,1H3,(H,32,37)(H,34,36)/t23-/m0/s1
InChIKeyBFFVYRGBDKURRE-QHCPKHFHSA-N
MW604.67 g/mol
LogP5.14
Rot. Bonds15

About 2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide

2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide (PubChem CID 56839536) has the molecular formula C27H36F4N4O5S and a molecular weight of 604.67 g/mol. Its IUPAC name is 2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide
PubChem CID56839536
Molecular FormulaC27H36F4N4O5S
Molecular Weight604.67 g/mol
Exact Mass604.23
IUPAC Name2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide
SMILESCCCCCCCCNC(=O)c1coc([C@@H]2CCCN2Cc2cc(F)ccc2CCC(=O)NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C27H36F4N4O5S/c1-2-3-4-5-6-7-14-32-25(37)22-18-40-26(33-22)23-9-8-15-35(23)17-20-16-21(28)12-10-19(20)11-13-24(36)34-41(38,39)27(29,30)31/h10,12,16,18,23H,2-9,11,13-15,17H2,1H3,(H,32,37)(H,34,36)/t23-/m0/s1
InChIKeyBFFVYRGBDKURRE-QHCPKHFHSA-N
XLogP5.14
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide (CID 56839536) is 2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide is CCCCCCCCNC(=O)c1coc([C@@H]2CCCN2Cc2cc(F)ccc2CCC(=O)NS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide?
The InChIKey is BFFVYRGBDKURRE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36F4N4O5S/c1-2-3-4-5-6-7-14-32-25(37)22-18-40-26(33-22)23-9-8-15-35(23)17-20-16-21(28)12-10-19(20)11-13-24(36)34-41(38,39)27(29,30)31/h10,12,16,18,23H,2-9,11,13-15,17H2,1H3,(H,32,37)(H,34,36)/t23-/m0/s1.
What are the key properties of 2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide?
2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide has a molecular weight of 604.67 g/mol, XLogP of 5.14, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 56839536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).